SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test_T1-c2f00357/inputs/seq.fa: 1 curr_seq: _caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caaauaaaacgaaaggcucagucgaaagacugggccuuucguuuuaucuguuguuugucggugaacgcucuc RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 72 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -288.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203439 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -379.540872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.540872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.540872 (E_RNA) where: Base-Base interactions energy: -161.706 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.434 local terms energy: -217.401603 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -360.563807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.563807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.563807 (E_RNA) where: Base-Base interactions energy: -172.612 where: short stacking energy: -141.419 Base-Backbone interact. energy: 2.086 local terms energy: -190.037887 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -328.945896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.945896 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -127.861 Base-Backbone interact. energy: 2.760 local terms energy: -203.179402 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -310.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.967145 (E_RNA) where: Base-Base interactions energy: -128.112 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.677 local terms energy: -182.178244 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.119764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.119764 (E_RNA) where: Base-Base interactions energy: -108.526 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.255 local terms energy: -180.338681 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -287.281610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.281610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.281610 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -279.604171 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -318.971388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971388 (E_RNA) where: Base-Base interactions energy: -170.946 where: short stacking energy: -109.944 Base-Backbone interact. energy: -1.824 local terms energy: -146.201582 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -287.738539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.738539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.738539 (E_RNA) where: Base-Base interactions energy: -9.563 where: short stacking energy: -9.563 Base-Backbone interact. energy: -0.000 local terms energy: -278.175409 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -287.414706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.414706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.414706 (E_RNA) where: Base-Base interactions energy: -9.563 where: short stacking energy: -9.563 Base-Backbone interact. energy: -0.000 local terms energy: -277.851589 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -65.049 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -287.343661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.343661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.343661 (E_RNA) where: Base-Base interactions energy: -7.677 where: short stacking energy: -7.677 Base-Backbone interact. energy: -0.000 local terms energy: -279.666223 where: bonds (distance) C4'-P energy: -69.482 bonds (distance) P-C4' energy: -65.303 flat angles C4'-P-C4' energy: -52.567 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -401.244889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.244889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.244889 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.121 local terms energy: -217.428335 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -439.071618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.071618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.071618 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -151.219 Base-Backbone interact. energy: -2.416 local terms energy: -210.761878 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -356.792129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.792129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.792129 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -132.694 Base-Backbone interact. energy: -1.103 local terms energy: -176.798860 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -395.042734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.042734 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -149.449 Base-Backbone interact. energy: -1.948 local terms energy: -212.244124 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -305.385622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.385622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.385622 (E_RNA) where: Base-Base interactions energy: -145.405 where: short stacking energy: -97.306 Base-Backbone interact. energy: 2.159 local terms energy: -162.139496 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -351.112617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.112617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.112617 (E_RNA) where: Base-Base interactions energy: -173.303 where: short stacking energy: -99.576 Base-Backbone interact. energy: -2.902 local terms energy: -174.906996 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -278.597233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.597233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.597233 (E_RNA) where: Base-Base interactions energy: -126.079 where: short stacking energy: -80.039 Base-Backbone interact. energy: -1.654 local terms energy: -150.863943 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -239.195658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.195658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.195658 (E_RNA) where: Base-Base interactions energy: -87.705 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.477 local terms energy: -151.014325 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: 6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -239.808979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.808979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.808979 (E_RNA) where: Base-Base interactions energy: -93.800 where: short stacking energy: -66.565 Base-Backbone interact. energy: 0.472 local terms energy: -146.481280 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -233.266328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.266328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.266328 (E_RNA) where: Base-Base interactions energy: -101.143 where: short stacking energy: -61.422 Base-Backbone interact. energy: -1.145 local terms energy: -130.978478 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -408.335109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.335109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.335109 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.913 local terms energy: -221.245418 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -434.281480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.281480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.281480 (E_RNA) where: Base-Base interactions energy: -230.865 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.735 local terms energy: -202.681212 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -465.710622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.710622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710622 (E_RNA) where: Base-Base interactions energy: -267.047 where: short stacking energy: -138.791 Base-Backbone interact. energy: -1.424 local terms energy: -197.239115 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -374.640056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640056 (E_RNA) where: Base-Base interactions energy: -179.809 where: short stacking energy: -137.712 Base-Backbone interact. energy: -1.022 local terms energy: -193.808847 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -432.237422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.237422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.237422 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -138.233 Base-Backbone interact. energy: 1.357 local terms energy: -193.735104 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -320.827129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.827129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.827129 (E_RNA) where: Base-Base interactions energy: -155.198 where: short stacking energy: -115.561 Base-Backbone interact. energy: -2.786 local terms energy: -162.842698 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -299.573733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.573733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.573733 (E_RNA) where: Base-Base interactions energy: -143.381 where: short stacking energy: -97.456 Base-Backbone interact. energy: -1.212 local terms energy: -154.980387 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -228.330436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.330436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.330436 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.637 local terms energy: -148.823497 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: 3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -215.623715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.623715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.623715 (E_RNA) where: Base-Base interactions energy: -87.039 where: short stacking energy: -66.912 Base-Backbone interact. energy: 1.052 local terms energy: -129.637358 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -191.432354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432354 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -50.269 Base-Backbone interact. energy: 0.089 local terms energy: -124.049546 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: 3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -438.319905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.319905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.319905 (E_RNA) where: Base-Base interactions energy: -230.471 where: short stacking energy: -154.935 Base-Backbone interact. energy: -1.857 local terms energy: -205.991966 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -539.802702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.802702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.802702 (E_RNA) where: Base-Base interactions energy: -319.920 where: short stacking energy: -173.847 Base-Backbone interact. energy: -0.457 local terms energy: -219.425041 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -479.544444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.544444 (E_RNA) where: Base-Base interactions energy: -256.666 where: short stacking energy: -168.902 Base-Backbone interact. energy: -1.245 local terms energy: -221.633197 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -457.786732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.786732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786732 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -149.795 Base-Backbone interact. energy: -0.466 local terms energy: -201.557022 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -343.496817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.496817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.496817 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -112.458 Base-Backbone interact. energy: 1.464 local terms energy: -170.231840 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -394.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906539 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -101.419 Base-Backbone interact. energy: -1.275 local terms energy: -171.321555 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -244.410657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.410657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.410657 (E_RNA) where: Base-Base interactions energy: -96.886 where: short stacking energy: -76.925 Base-Backbone interact. energy: 0.786 local terms energy: -148.310898 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -251.348646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.348646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.348646 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -72.993 Base-Backbone interact. energy: 1.034 local terms energy: -131.159439 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: 6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -223.478013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.478013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.478013 (E_RNA) where: Base-Base interactions energy: -97.229 where: short stacking energy: -56.857 Base-Backbone interact. energy: 7.171 local terms energy: -133.420084 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: 8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -216.350236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.350236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.350236 (E_RNA) where: Base-Base interactions energy: -90.600 where: short stacking energy: -44.558 Base-Backbone interact. energy: 2.820 local terms energy: -128.570716 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -603.066845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.066845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.066845 (E_RNA) where: Base-Base interactions energy: -361.664 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.520 local terms energy: -240.882693 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -435.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.815460 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -162.367 Base-Backbone interact. energy: -1.421 local terms energy: -221.600585 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -480.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.800946 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.173 local terms energy: -195.203978 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -476.341945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.341945 (E_RNA) where: Base-Base interactions energy: -270.353 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.197 local terms energy: -205.791649 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -460.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.584177 (E_RNA) where: Base-Base interactions energy: -268.533 where: short stacking energy: -133.243 Base-Backbone interact. energy: 0.956 local terms energy: -193.007288 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -304.161006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.161006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.161006 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -111.970 Base-Backbone interact. energy: 0.741 local terms energy: -133.713295 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -321.381554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.381554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.381554 (E_RNA) where: Base-Base interactions energy: -154.826 where: short stacking energy: -109.749 Base-Backbone interact. energy: -2.032 local terms energy: -164.522825 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -257.293779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293779 (E_RNA) where: Base-Base interactions energy: -115.173 where: short stacking energy: -86.763 Base-Backbone interact. energy: 1.218 local terms energy: -143.338975 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -219.424915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.424915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424915 (E_RNA) where: Base-Base interactions energy: -79.254 where: short stacking energy: -68.013 Base-Backbone interact. energy: 3.157 local terms energy: -143.328046 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -203.350185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350185 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -55.349 Base-Backbone interact. energy: -1.761 local terms energy: -130.079595 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -629.354604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.354604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.354604 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -204.717 Base-Backbone interact. energy: -0.835 local terms energy: -225.578287 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -535.980235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.980235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980235 (E_RNA) where: Base-Base interactions energy: -328.024 where: short stacking energy: -171.236 Base-Backbone interact. energy: -1.318 local terms energy: -206.638419 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -370.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433058 (E_RNA) where: Base-Base interactions energy: -150.761 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.558 local terms energy: -219.113963 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -54.215 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -540.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709902 (E_RNA) where: Base-Base interactions energy: -313.868 where: short stacking energy: -184.021 Base-Backbone interact. energy: -1.776 local terms energy: -225.066149 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -477.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197547 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.467 local terms energy: -190.756764 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -363.418381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418381 (E_RNA) where: Base-Base interactions energy: -195.369 where: short stacking energy: -99.851 Base-Backbone interact. energy: -2.806 local terms energy: -165.243263 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.553391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553391 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -93.696 Base-Backbone interact. energy: -1.778 local terms energy: -155.042983 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -285.302614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.302614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302614 (E_RNA) where: Base-Base interactions energy: -140.886 where: short stacking energy: -78.624 Base-Backbone interact. energy: -1.647 local terms energy: -142.770375 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -226.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.642783 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -73.481 Base-Backbone interact. energy: 2.423 local terms energy: -136.330219 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -198.874549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.874549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874549 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.878 local terms energy: -127.776612 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -639.467197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.467197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.467197 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -183.730 Base-Backbone interact. energy: -1.227 local terms energy: -218.453830 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -548.782452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.782452 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -181.282 Base-Backbone interact. energy: -1.138 local terms energy: -206.013249 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -550.550964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550964 (E_RNA) where: Base-Base interactions energy: -318.618 where: short stacking energy: -174.489 Base-Backbone interact. energy: -2.232 local terms energy: -229.700743 where: bonds (distance) C4'-P energy: -45.266 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -54.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -317.702755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.702755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.702755 (E_RNA) where: Base-Base interactions energy: -145.064 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.538 local terms energy: -172.100920 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -439.449783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.449783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.449783 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -111.951 Base-Backbone interact. energy: -2.374 local terms energy: -171.346726 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -393.867770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.867770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.867770 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -112.051 Base-Backbone interact. energy: 0.943 local terms energy: -178.062830 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -293.316171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.316171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316171 (E_RNA) where: Base-Base interactions energy: -126.087 where: short stacking energy: -92.003 Base-Backbone interact. energy: -0.120 local terms energy: -167.109421 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -12.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -400.985776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.985776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.985776 (E_RNA) where: Base-Base interactions energy: -221.501 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.932 local terms energy: -178.552920 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -222.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989007 (E_RNA) where: Base-Base interactions energy: -95.406 where: short stacking energy: -65.158 Base-Backbone interact. energy: 1.442 local terms energy: -129.025558 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -208.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.890838 (E_RNA) where: Base-Base interactions energy: -60.292 where: short stacking energy: -53.533 Base-Backbone interact. energy: 0.610 local terms energy: -149.209516 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -641.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.879150 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -185.101 Base-Backbone interact. energy: 0.762 local terms energy: -223.666746 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -551.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953337 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -177.146 Base-Backbone interact. energy: -1.455 local terms energy: -208.263200 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -601.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.762985 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -202.832 Base-Backbone interact. energy: -1.012 local terms energy: -222.524231 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -485.576931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.576931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.576931 (E_RNA) where: Base-Base interactions energy: -292.241 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.409 local terms energy: -192.926541 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -377.554452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.554452 (E_RNA) where: Base-Base interactions energy: -195.507 where: short stacking energy: -139.295 Base-Backbone interact. energy: 0.244 local terms energy: -182.291960 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -333.346710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.346710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.346710 (E_RNA) where: Base-Base interactions energy: -169.918 where: short stacking energy: -108.043 Base-Backbone interact. energy: 2.197 local terms energy: -165.625423 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -353.849007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.849007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.849007 (E_RNA) where: Base-Base interactions energy: -185.004 where: short stacking energy: -93.772 Base-Backbone interact. energy: -1.577 local terms energy: -167.267641 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -453.174533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.174533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.174533 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -145.300 Base-Backbone interact. energy: -0.833 local terms energy: -176.844410 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -222.781116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781116 (E_RNA) where: Base-Base interactions energy: -91.153 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.604 local terms energy: -131.024385 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -197.666911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.666911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.666911 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -55.187 Base-Backbone interact. energy: -1.726 local terms energy: -128.923594 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: 3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -628.920051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.920051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920051 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -170.797 Base-Backbone interact. energy: 0.443 local terms energy: -211.811044 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -548.850244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850244 (E_RNA) where: Base-Base interactions energy: -336.040 where: short stacking energy: -185.653 Base-Backbone interact. energy: -1.727 local terms energy: -211.082974 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -589.160122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.160122 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -194.390 Base-Backbone interact. energy: -0.536 local terms energy: -232.853236 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -449.085537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.085537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085537 (E_RNA) where: Base-Base interactions energy: -285.642 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.528 local terms energy: -161.915886 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -381.879652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.879652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.879652 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -133.041 Base-Backbone interact. energy: -2.115 local terms energy: -170.882505 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -343.831166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831166 (E_RNA) where: Base-Base interactions energy: -170.452 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.192 local terms energy: -172.187911 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -471.348736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.348736 (E_RNA) where: Base-Base interactions energy: -293.838 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.999 local terms energy: -176.511640 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -343.801182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.801182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.801182 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -100.010 Base-Backbone interact. energy: -1.276 local terms energy: -149.925554 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -212.575001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.575001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575001 (E_RNA) where: Base-Base interactions energy: -93.951 where: short stacking energy: -77.369 Base-Backbone interact. energy: 0.864 local terms energy: -119.487984 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: 3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -207.441360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.441360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.441360 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -70.528 Base-Backbone interact. energy: 3.869 local terms energy: -131.979061 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: 6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -629.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.802877 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -187.038 Base-Backbone interact. energy: -0.953 local terms energy: -235.761688 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -650.864016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.864016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.864016 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -213.205 Base-Backbone interact. energy: -0.109 local terms energy: -257.541564 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -537.525276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.525276 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.347 local terms energy: -205.602993 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -489.085899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.085899 (E_RNA) where: Base-Base interactions energy: -298.374 where: short stacking energy: -161.046 Base-Backbone interact. energy: -1.426 local terms energy: -189.285405 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -369.366078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.366078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366078 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -128.682 Base-Backbone interact. energy: 0.550 local terms energy: -181.454308 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -497.129212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.129212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.129212 (E_RNA) where: Base-Base interactions energy: -304.337 where: short stacking energy: -159.418 Base-Backbone interact. energy: -2.645 local terms energy: -190.146374 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -331.498332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498332 (E_RNA) where: Base-Base interactions energy: -154.796 where: short stacking energy: -93.854 Base-Backbone interact. energy: -1.675 local terms energy: -175.027933 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -306.478229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.478229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.478229 (E_RNA) where: Base-Base interactions energy: -159.290 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.814 local terms energy: -146.375098 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -238.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086229 (E_RNA) where: Base-Base interactions energy: -90.473 where: short stacking energy: -82.770 Base-Backbone interact. energy: 1.833 local terms energy: -149.446440 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -212.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.650467 (E_RNA) where: Base-Base interactions energy: -81.085 where: short stacking energy: -60.905 Base-Backbone interact. energy: 0.741 local terms energy: -132.306680 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -659.722359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.722359 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -225.474 Base-Backbone interact. energy: -0.435 local terms energy: -246.886946 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -593.713325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.713325 (E_RNA) where: Base-Base interactions energy: -363.934 where: short stacking energy: -179.352 Base-Backbone interact. energy: -0.410 local terms energy: -229.370256 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -545.038732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038732 (E_RNA) where: Base-Base interactions energy: -329.206 where: short stacking energy: -169.161 Base-Backbone interact. energy: 0.118 local terms energy: -215.950879 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -521.631305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.631305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.631305 (E_RNA) where: Base-Base interactions energy: -330.142 where: short stacking energy: -154.585 Base-Backbone interact. energy: 1.670 local terms energy: -193.158546 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -529.136879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.136879 (E_RNA) where: Base-Base interactions energy: -333.155 where: short stacking energy: -164.852 Base-Backbone interact. energy: -1.581 local terms energy: -194.400780 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -375.393845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393845 (E_RNA) where: Base-Base interactions energy: -199.850 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.424 local terms energy: -175.119423 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -312.726658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.726658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.726658 (E_RNA) where: Base-Base interactions energy: -165.117 where: short stacking energy: -85.600 Base-Backbone interact. energy: -1.280 local terms energy: -146.330087 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -305.224745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224745 (E_RNA) where: Base-Base interactions energy: -151.227 where: short stacking energy: -107.984 Base-Backbone interact. energy: -1.407 local terms energy: -152.590307 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -243.433113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433113 (E_RNA) where: Base-Base interactions energy: -93.817 where: short stacking energy: -61.042 Base-Backbone interact. energy: -2.417 local terms energy: -147.199123 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -183.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.237180 (E_RNA) where: Base-Base interactions energy: -59.819 where: short stacking energy: -48.333 Base-Backbone interact. energy: 1.110 local terms energy: -124.528455 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: 8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -634.133519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.133519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.133519 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -212.636 Base-Backbone interact. energy: -1.606 local terms energy: -223.645478 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -604.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.753934 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -174.330 Base-Backbone interact. energy: 0.755 local terms energy: -229.288028 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -583.011515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011515 (E_RNA) where: Base-Base interactions energy: -341.780 where: short stacking energy: -190.533 Base-Backbone interact. energy: 1.062 local terms energy: -242.293546 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -587.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172030 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -181.968 Base-Backbone interact. energy: -0.803 local terms energy: -222.085567 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -54.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -539.109778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.109778 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -165.151 Base-Backbone interact. energy: -1.156 local terms energy: -178.808799 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -341.821531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821531 (E_RNA) where: Base-Base interactions energy: -183.487 where: short stacking energy: -97.323 Base-Backbone interact. energy: -1.246 local terms energy: -157.088297 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -313.938625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.938625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938625 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.121 local terms energy: -161.233473 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -320.289247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.289247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.289247 (E_RNA) where: Base-Base interactions energy: -148.328 where: short stacking energy: -92.417 Base-Backbone interact. energy: 0.908 local terms energy: -172.868715 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -270.308519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.308519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308519 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -79.693 Base-Backbone interact. energy: 0.030 local terms energy: -147.024019 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: 3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -210.594462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.594462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.594462 (E_RNA) where: Base-Base interactions energy: -59.339 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.672 local terms energy: -150.584040 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -665.079336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.079336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.079336 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -221.621 Base-Backbone interact. energy: -1.933 local terms energy: -229.827236 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -625.036857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.036857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.036857 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -186.952 Base-Backbone interact. energy: 1.327 local terms energy: -229.689151 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -601.872730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.872730 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.430 local terms energy: -223.646650 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -556.702295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702295 (E_RNA) where: Base-Base interactions energy: -340.346 where: short stacking energy: -195.712 Base-Backbone interact. energy: -0.947 local terms energy: -215.409832 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -57.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -503.647077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.647077 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.450 local terms energy: -197.435738 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -363.555272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.555272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555272 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -133.265 Base-Backbone interact. energy: 0.167 local terms energy: -176.605328 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -316.920990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.920990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.920990 (E_RNA) where: Base-Base interactions energy: -151.826 where: short stacking energy: -98.038 Base-Backbone interact. energy: -2.161 local terms energy: -162.934129 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -315.128444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.128444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.128444 (E_RNA) where: Base-Base interactions energy: -165.377 where: short stacking energy: -100.457 Base-Backbone interact. energy: -1.229 local terms energy: -148.522732 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -272.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.568875 (E_RNA) where: Base-Base interactions energy: -126.075 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.405 local terms energy: -146.088861 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -213.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.168774 (E_RNA) where: Base-Base interactions energy: -75.851 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.256 local terms energy: -137.061254 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -679.619246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.619246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.619246 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -220.932 Base-Backbone interact. energy: 0.811 local terms energy: -255.776954 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -39.600 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -666.296892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.296892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.296892 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -192.930 Base-Backbone interact. energy: 0.865 local terms energy: -234.423425 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -607.761994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.761994 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -175.802 Base-Backbone interact. energy: -0.363 local terms energy: -217.796219 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -515.515297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.515297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.515297 (E_RNA) where: Base-Base interactions energy: -311.856 where: short stacking energy: -149.133 Base-Backbone interact. energy: -1.260 local terms energy: -202.399362 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -460.876022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.876022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.876022 (E_RNA) where: Base-Base interactions energy: -262.998 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.436 local terms energy: -197.442066 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -342.910954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.910954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.910954 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -115.020 Base-Backbone interact. energy: 0.168 local terms energy: -161.028227 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -348.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.319857 (E_RNA) where: Base-Base interactions energy: -174.734 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.705 local terms energy: -172.881767 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -280.074676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.074676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.074676 (E_RNA) where: Base-Base interactions energy: -124.994 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.665 local terms energy: -154.416282 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -311.339212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339212 (E_RNA) where: Base-Base interactions energy: -159.415 where: short stacking energy: -95.338 Base-Backbone interact. energy: -1.056 local terms energy: -150.868325 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -199.497928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497928 (E_RNA) where: Base-Base interactions energy: -65.152 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.858 local terms energy: -133.487677 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -677.109151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.109151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.109151 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -199.492 Base-Backbone interact. energy: -0.877 local terms energy: -240.774607 where: bonds (distance) C4'-P energy: -51.586 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -667.399027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.399027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.399027 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -221.033 Base-Backbone interact. energy: -0.749 local terms energy: -246.007691 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -607.464102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.464102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464102 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -178.163 Base-Backbone interact. energy: 0.762 local terms energy: -201.245747 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -544.426641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426641 (E_RNA) where: Base-Base interactions energy: -335.681 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.154 local terms energy: -208.590778 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -490.159656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159656 (E_RNA) where: Base-Base interactions energy: -311.837 where: short stacking energy: -124.389 Base-Backbone interact. energy: 0.878 local terms energy: -179.200282 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -340.600437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.600437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.600437 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -91.977 Base-Backbone interact. energy: -2.241 local terms energy: -174.129418 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -39.954 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -319.728708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.728708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.728708 (E_RNA) where: Base-Base interactions energy: -164.784 where: short stacking energy: -100.734 Base-Backbone interact. energy: 0.916 local terms energy: -155.860032 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -316.201116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.201116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.201116 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.721 local terms energy: -156.348706 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -38.122 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -281.495956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.495956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495956 (E_RNA) where: Base-Base interactions energy: -127.587 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.793 local terms energy: -153.115688 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -213.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.570658 (E_RNA) where: Base-Base interactions energy: -80.777 where: short stacking energy: -66.396 Base-Backbone interact. energy: 1.314 local terms energy: -134.107356 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -705.816187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.816187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816187 (E_RNA) where: Base-Base interactions energy: -475.906 where: short stacking energy: -239.818 Base-Backbone interact. energy: -0.755 local terms energy: -229.155404 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -658.343281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.343281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.343281 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -215.632 Base-Backbone interact. energy: 1.771 local terms energy: -231.797274 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -48.211 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -577.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779620 (E_RNA) where: Base-Base interactions energy: -357.228 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.154 local terms energy: -220.397994 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -535.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.053769 (E_RNA) where: Base-Base interactions energy: -325.487 where: short stacking energy: -154.997 Base-Backbone interact. energy: -1.065 local terms energy: -208.501432 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -426.864819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.864819 (E_RNA) where: Base-Base interactions energy: -246.120 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.809 local terms energy: -179.935460 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -410.421318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.421318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.421318 (E_RNA) where: Base-Base interactions energy: -263.928 where: short stacking energy: -120.471 Base-Backbone interact. energy: -1.380 local terms energy: -145.112975 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -353.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.466940 (E_RNA) where: Base-Base interactions energy: -185.817 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.363 local terms energy: -167.287502 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -317.471681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.471681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.471681 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -103.609 Base-Backbone interact. energy: 0.013 local terms energy: -149.322813 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -217.201733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.201733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201733 (E_RNA) where: Base-Base interactions energy: -80.060 where: short stacking energy: -71.323 Base-Backbone interact. energy: 0.625 local terms energy: -137.767529 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -198.118590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.118590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.118590 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -56.618 Base-Backbone interact. energy: 0.714 local terms energy: -133.071399 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -690.740746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.740746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.740746 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -235.024 Base-Backbone interact. energy: -0.078 local terms energy: -244.868233 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -740.271495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.271495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.271495 (E_RNA) where: Base-Base interactions energy: -504.419 where: short stacking energy: -212.481 Base-Backbone interact. energy: -1.126 local terms energy: -234.726182 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -575.752072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752072 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -176.964 Base-Backbone interact. energy: -1.378 local terms energy: -210.733163 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -526.129506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.129506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.129506 (E_RNA) where: Base-Base interactions energy: -314.109 where: short stacking energy: -174.759 Base-Backbone interact. energy: -1.014 local terms energy: -211.007024 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -413.606081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.606081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.606081 (E_RNA) where: Base-Base interactions energy: -243.385 where: short stacking energy: -117.460 Base-Backbone interact. energy: 0.118 local terms energy: -170.339720 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -398.726612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.726612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.726612 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -125.989 Base-Backbone interact. energy: 6.504 local terms energy: -150.806205 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -343.175621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.175621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.175621 (E_RNA) where: Base-Base interactions energy: -175.301 where: short stacking energy: -95.375 Base-Backbone interact. energy: -2.499 local terms energy: -165.375312 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -314.971163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971163 (E_RNA) where: Base-Base interactions energy: -159.774 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.116 local terms energy: -155.081156 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -257.147772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.147772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.147772 (E_RNA) where: Base-Base interactions energy: -118.590 where: short stacking energy: -91.117 Base-Backbone interact. energy: 1.678 local terms energy: -140.235314 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -215.092898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.092898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092898 (E_RNA) where: Base-Base interactions energy: -84.715 where: short stacking energy: -58.917 Base-Backbone interact. energy: 0.615 local terms energy: -130.993059 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -700.179237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.179237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.179237 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -236.488 Base-Backbone interact. energy: -0.298 local terms energy: -265.397929 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -739.598651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.598651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.598651 (E_RNA) where: Base-Base interactions energy: -501.413 where: short stacking energy: -219.288 Base-Backbone interact. energy: -1.354 local terms energy: -236.831180 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -571.941792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.941792 (E_RNA) where: Base-Base interactions energy: -360.990 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.926 local terms energy: -210.025849 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -537.675331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.675331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.675331 (E_RNA) where: Base-Base interactions energy: -344.743 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.852 local terms energy: -192.079397 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -419.848793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.848793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.848793 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -121.028 Base-Backbone interact. energy: 2.220 local terms energy: -185.054501 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -435.997156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.997156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.997156 (E_RNA) where: Base-Base interactions energy: -260.182 where: short stacking energy: -120.229 Base-Backbone interact. energy: -1.582 local terms energy: -174.232364 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -321.566173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.566173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.566173 (E_RNA) where: Base-Base interactions energy: -163.436 where: short stacking energy: -101.156 Base-Backbone interact. energy: 0.190 local terms energy: -158.319715 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -309.716728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.716728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.716728 (E_RNA) where: Base-Base interactions energy: -161.056 where: short stacking energy: -87.552 Base-Backbone interact. energy: -1.175 local terms energy: -147.485844 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -201.622630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.622630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.622630 (E_RNA) where: Base-Base interactions energy: -82.539 where: short stacking energy: -66.742 Base-Backbone interact. energy: 4.433 local terms energy: -123.516957 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -231.567843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.567843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.567843 (E_RNA) where: Base-Base interactions energy: -92.435 where: short stacking energy: -67.406 Base-Backbone interact. energy: -2.434 local terms energy: -136.698255 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: 7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -765.647443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.647443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.647443 (E_RNA) where: Base-Base interactions energy: -510.627 where: short stacking energy: -235.840 Base-Backbone interact. energy: -2.413 local terms energy: -252.606643 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -662.680424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.680424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.680424 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -211.143 Base-Backbone interact. energy: -1.025 local terms energy: -238.490789 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -605.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.361390 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -196.513 Base-Backbone interact. energy: 0.983 local terms energy: -218.830935 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -535.080206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.080206 (E_RNA) where: Base-Base interactions energy: -331.564 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.195 local terms energy: -203.321766 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -468.810102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.810102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810102 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -151.961 Base-Backbone interact. energy: 0.996 local terms energy: -179.262678 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -421.890654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890654 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -125.809 Base-Backbone interact. energy: 0.058 local terms energy: -174.941102 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -316.835941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.835941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.835941 (E_RNA) where: Base-Base interactions energy: -161.051 where: short stacking energy: -101.364 Base-Backbone interact. energy: -0.612 local terms energy: -155.172765 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -313.904162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.904162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.904162 (E_RNA) where: Base-Base interactions energy: -149.057 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.611 local terms energy: -164.236588 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -207.960220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960220 (E_RNA) where: Base-Base interactions energy: -74.152 where: short stacking energy: -52.626 Base-Backbone interact. energy: -0.043 local terms energy: -133.765984 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -203.548884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.548884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.548884 (E_RNA) where: Base-Base interactions energy: -73.726 where: short stacking energy: -49.113 Base-Backbone interact. energy: -0.126 local terms energy: -129.697753 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: 4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -759.231121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.231121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.231121 (E_RNA) where: Base-Base interactions energy: -522.055 where: short stacking energy: -229.456 Base-Backbone interact. energy: -1.216 local terms energy: -235.959999 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -64.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -683.640674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.640674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.640674 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -226.301 Base-Backbone interact. energy: 0.311 local terms energy: -246.760758 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -606.041629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.041629 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -193.733 Base-Backbone interact. energy: -1.139 local terms energy: -209.500834 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280496 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -154.945 Base-Backbone interact. energy: 0.516 local terms energy: -195.001624 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -42.622 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -480.822241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.822241 (E_RNA) where: Base-Base interactions energy: -294.036 where: short stacking energy: -133.373 Base-Backbone interact. energy: 1.393 local terms energy: -188.178613 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -360.358391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.358391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358391 (E_RNA) where: Base-Base interactions energy: -194.465 where: short stacking energy: -124.130 Base-Backbone interact. energy: 1.984 local terms energy: -167.878196 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -350.009985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.009985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.009985 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.351 local terms energy: -176.849733 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -312.198873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.198873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.198873 (E_RNA) where: Base-Base interactions energy: -175.935 where: short stacking energy: -107.751 Base-Backbone interact. energy: -1.446 local terms energy: -134.817967 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -219.140544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.140544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.140544 (E_RNA) where: Base-Base interactions energy: -75.939 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.228 local terms energy: -142.973501 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -205.060520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.060520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.060520 (E_RNA) where: Base-Base interactions energy: -68.491 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.610 local terms energy: -135.959714 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -761.105929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.105929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.105929 (E_RNA) where: Base-Base interactions energy: -508.484 where: short stacking energy: -229.398 Base-Backbone interact. energy: 0.249 local terms energy: -252.870356 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -695.486480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.486480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.486480 (E_RNA) where: Base-Base interactions energy: -457.309 where: short stacking energy: -224.003 Base-Backbone interact. energy: -1.066 local terms energy: -237.111570 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -584.818603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818603 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -179.293 Base-Backbone interact. energy: -2.108 local terms energy: -217.408471 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -579.419507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419507 (E_RNA) where: Base-Base interactions energy: -362.740 where: short stacking energy: -169.927 Base-Backbone interact. energy: -2.127 local terms energy: -214.552941 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -505.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986491 (E_RNA) where: Base-Base interactions energy: -314.206 where: short stacking energy: -122.083 Base-Backbone interact. energy: -1.096 local terms energy: -190.684693 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -353.101141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.101141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.101141 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -117.753 Base-Backbone interact. energy: -1.147 local terms energy: -164.080923 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -260.286759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.286759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.286759 (E_RNA) where: Base-Base interactions energy: -112.172 where: short stacking energy: -76.561 Base-Backbone interact. energy: -0.759 local terms energy: -147.356107 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -347.051515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.051515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.051515 (E_RNA) where: Base-Base interactions energy: -187.702 where: short stacking energy: -96.934 Base-Backbone interact. energy: -1.298 local terms energy: -158.051561 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -216.468209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.468209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.468209 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.762 local terms energy: -133.206951 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -46.616 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: 6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -189.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.509285 (E_RNA) where: Base-Base interactions energy: -62.548 where: short stacking energy: -53.972 Base-Backbone interact. energy: -1.135 local terms energy: -125.826919 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: 10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -803.317104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.317104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.317104 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -250.838 Base-Backbone interact. energy: 3.042 local terms energy: -243.462998 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -70.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -672.361233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.361233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.361233 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -214.424 Base-Backbone interact. energy: -2.213 local terms energy: -235.385680 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -587.669567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669567 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -183.214 Base-Backbone interact. energy: -1.324 local terms energy: -213.253137 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -584.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675734 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -188.352 Base-Backbone interact. energy: -0.929 local terms energy: -214.637720 where: bonds (distance) C4'-P energy: -36.659 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -459.089257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089257 (E_RNA) where: Base-Base interactions energy: -286.727 where: short stacking energy: -128.861 Base-Backbone interact. energy: -1.974 local terms energy: -170.388902 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -350.401925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.401925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.401925 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -110.155 Base-Backbone interact. energy: 2.060 local terms energy: -162.813610 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -242.845138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.845138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.845138 (E_RNA) where: Base-Base interactions energy: -84.036 where: short stacking energy: -80.066 Base-Backbone interact. energy: -1.806 local terms energy: -157.003222 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -309.330535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.330535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.330535 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.777 local terms energy: -154.470036 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -214.305728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.305728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.305728 (E_RNA) where: Base-Base interactions energy: -74.020 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.752 local terms energy: -139.534489 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -191.103329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.103329 (E_RNA) where: Base-Base interactions energy: -68.661 where: short stacking energy: -62.550 Base-Backbone interact. energy: -0.607 local terms energy: -121.835751 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: 3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -798.055647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.055647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.055647 (E_RNA) where: Base-Base interactions energy: -550.531 where: short stacking energy: -243.956 Base-Backbone interact. energy: -0.752 local terms energy: -246.773245 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -664.631373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.631373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.631373 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -209.758 Base-Backbone interact. energy: -1.295 local terms energy: -226.344067 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -638.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.237726 (E_RNA) where: Base-Base interactions energy: -412.921 where: short stacking energy: -199.125 Base-Backbone interact. energy: -1.418 local terms energy: -223.899168 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -53.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -558.630217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.630217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630217 (E_RNA) where: Base-Base interactions energy: -341.561 where: short stacking energy: -178.706 Base-Backbone interact. energy: -2.699 local terms energy: -214.370588 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -452.380067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380067 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -109.674 Base-Backbone interact. energy: -2.029 local terms energy: -175.844445 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -354.845885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.845885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.845885 (E_RNA) where: Base-Base interactions energy: -182.953 where: short stacking energy: -125.496 Base-Backbone interact. energy: 0.314 local terms energy: -172.207582 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -315.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.032019 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -92.309 Base-Backbone interact. energy: 2.950 local terms energy: -152.870058 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -237.913613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.913613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.913613 (E_RNA) where: Base-Base interactions energy: -84.964 where: short stacking energy: -80.787 Base-Backbone interact. energy: -2.382 local terms energy: -150.567622 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -14.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -250.835973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.835973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.835973 (E_RNA) where: Base-Base interactions energy: -107.515 where: short stacking energy: -77.439 Base-Backbone interact. energy: -1.136 local terms energy: -142.184331 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -199.900730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.900730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.900730 (E_RNA) where: Base-Base interactions energy: -70.196 where: short stacking energy: -60.992 Base-Backbone interact. energy: -0.927 local terms energy: -128.777228 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: 1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -799.215146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.215146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.215146 (E_RNA) where: Base-Base interactions energy: -538.870 where: short stacking energy: -240.139 Base-Backbone interact. energy: -1.645 local terms energy: -258.700328 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -647.741325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.741325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.741325 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -189.649 Base-Backbone interact. energy: -1.047 local terms energy: -237.934919 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -663.718411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.718411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.718411 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -203.831 Base-Backbone interact. energy: -2.193 local terms energy: -244.377557 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -586.127710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.127710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127710 (E_RNA) where: Base-Base interactions energy: -359.343 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.503 local terms energy: -226.281436 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -433.212678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.212678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.212678 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -109.892 Base-Backbone interact. energy: 0.288 local terms energy: -179.556222 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -400.993094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.993094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.993094 (E_RNA) where: Base-Base interactions energy: -225.487 where: short stacking energy: -130.757 Base-Backbone interact. energy: -1.088 local terms energy: -174.418139 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -402.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064718 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.313 local terms energy: -166.109581 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -271.834560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.834560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.834560 (E_RNA) where: Base-Base interactions energy: -108.551 where: short stacking energy: -96.440 Base-Backbone interact. energy: 0.004 local terms energy: -163.288048 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -219.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.484376 (E_RNA) where: Base-Base interactions energy: -87.194 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.289 local terms energy: -132.001400 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -195.072204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.072204 (E_RNA) where: Base-Base interactions energy: -74.707 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.759 local terms energy: -119.606349 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: 2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -842.331047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.331047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.331047 (E_RNA) where: Base-Base interactions energy: -591.384 where: short stacking energy: -240.561 Base-Backbone interact. energy: -0.645 local terms energy: -250.301221 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -624.699712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.699712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.699712 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -194.584 Base-Backbone interact. energy: -0.748 local terms energy: -220.178430 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -638.314782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.314782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.314782 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -202.542 Base-Backbone interact. energy: -0.481 local terms energy: -224.184598 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -582.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875727 (E_RNA) where: Base-Base interactions energy: -382.131 where: short stacking energy: -190.416 Base-Backbone interact. energy: -1.527 local terms energy: -199.217543 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -425.702532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.702532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.702532 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.395 local terms energy: -190.278220 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.287650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.287650 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -160.200 Base-Backbone interact. energy: -1.177 local terms energy: -192.828299 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -410.855750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.855750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.855750 (E_RNA) where: Base-Base interactions energy: -251.625 where: short stacking energy: -113.116 Base-Backbone interact. energy: -2.754 local terms energy: -156.476821 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -236.715706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.715706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.715706 (E_RNA) where: Base-Base interactions energy: -102.967 where: short stacking energy: -71.535 Base-Backbone interact. energy: -1.051 local terms energy: -132.697202 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -206.955378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.955378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.955378 (E_RNA) where: Base-Base interactions energy: -84.422 where: short stacking energy: -62.781 Base-Backbone interact. energy: 3.404 local terms energy: -125.938257 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: 15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -196.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.677955 (E_RNA) where: Base-Base interactions energy: -72.201 where: short stacking energy: -63.908 Base-Backbone interact. energy: -1.737 local terms energy: -122.740068 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -864.712015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.712015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.712015 (E_RNA) where: Base-Base interactions energy: -602.672 where: short stacking energy: -246.206 Base-Backbone interact. energy: -1.053 local terms energy: -260.986706 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -651.971810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.971810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.971810 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -195.195 Base-Backbone interact. energy: -2.300 local terms energy: -215.972464 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -601.098379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098379 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -182.011 Base-Backbone interact. energy: -1.957 local terms energy: -215.468216 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -597.344498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344498 (E_RNA) where: Base-Base interactions energy: -389.775 where: short stacking energy: -166.939 Base-Backbone interact. energy: -1.068 local terms energy: -206.501735 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -435.304825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.304825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.304825 (E_RNA) where: Base-Base interactions energy: -237.800 where: short stacking energy: -133.222 Base-Backbone interact. energy: -1.797 local terms energy: -195.708682 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -477.225895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.225895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225895 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.825 local terms energy: -176.859506 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -379.608519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.608519 (E_RNA) where: Base-Base interactions energy: -219.723 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.650 local terms energy: -159.235657 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -243.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661422 (E_RNA) where: Base-Base interactions energy: -116.057 where: short stacking energy: -100.914 Base-Backbone interact. energy: -0.122 local terms energy: -127.483027 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -219.901507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.901507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.901507 (E_RNA) where: Base-Base interactions energy: -69.001 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.392 local terms energy: -150.508626 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -207.812487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.812487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812487 (E_RNA) where: Base-Base interactions energy: -93.399 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.834 local terms energy: -113.579555 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -853.737539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.737539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.737539 (E_RNA) where: Base-Base interactions energy: -593.987 where: short stacking energy: -256.298 Base-Backbone interact. energy: -0.748 local terms energy: -259.001820 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -681.730111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.730111 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -202.383 Base-Backbone interact. energy: -0.773 local terms energy: -229.267313 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -615.824264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.824264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.824264 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -186.252 Base-Backbone interact. energy: -1.574 local terms energy: -221.277970 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -565.057467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057467 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -168.077 Base-Backbone interact. energy: -1.417 local terms energy: -202.802052 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -556.301981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.301981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301981 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -175.699 Base-Backbone interact. energy: 0.785 local terms energy: -183.152508 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -422.742799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.742799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.742799 (E_RNA) where: Base-Base interactions energy: -244.319 where: short stacking energy: -130.464 Base-Backbone interact. energy: -0.501 local terms energy: -177.922997 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -351.685575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.685575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685575 (E_RNA) where: Base-Base interactions energy: -200.649 where: short stacking energy: -94.897 Base-Backbone interact. energy: -1.319 local terms energy: -149.717255 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -253.131744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.131744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.131744 (E_RNA) where: Base-Base interactions energy: -112.031 where: short stacking energy: -86.156 Base-Backbone interact. energy: -0.876 local terms energy: -140.224714 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -212.130602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.130602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.130602 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -52.889 Base-Backbone interact. energy: 0.742 local terms energy: -140.974369 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -200.363911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363911 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -45.703 Base-Backbone interact. energy: 0.492 local terms energy: -139.375631 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -876.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.573356 (E_RNA) where: Base-Base interactions energy: -605.023 where: short stacking energy: -257.448 Base-Backbone interact. energy: -0.875 local terms energy: -270.675379 where: bonds (distance) C4'-P energy: -50.818 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -76.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -675.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.090969 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -198.833 Base-Backbone interact. energy: -1.726 local terms energy: -232.094746 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -630.538943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.538943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538943 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -190.184 Base-Backbone interact. energy: -2.572 local terms energy: -214.686930 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -55.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -605.487837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487837 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -184.385 Base-Backbone interact. energy: -1.046 local terms energy: -199.433335 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405361 (E_RNA) where: Base-Base interactions energy: -338.246 where: short stacking energy: -169.906 Base-Backbone interact. energy: -1.990 local terms energy: -180.169359 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -398.785320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.785320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.785320 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.747 local terms energy: -181.812293 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -312.490791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.490791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.490791 (E_RNA) where: Base-Base interactions energy: -154.013 where: short stacking energy: -97.396 Base-Backbone interact. energy: 0.853 local terms energy: -159.330401 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -248.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585878 (E_RNA) where: Base-Base interactions energy: -81.538 where: short stacking energy: -77.620 Base-Backbone interact. energy: -0.641 local terms energy: -166.406038 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -236.948420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.948420 (E_RNA) where: Base-Base interactions energy: -81.274 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.236 local terms energy: -155.438364 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -199.101729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.101729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.101729 (E_RNA) where: Base-Base interactions energy: -83.143 where: short stacking energy: -54.612 Base-Backbone interact. energy: -0.495 local terms energy: -115.464187 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: 3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -854.707879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.707879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.707879 (E_RNA) where: Base-Base interactions energy: -597.818 where: short stacking energy: -253.607 Base-Backbone interact. energy: -1.694 local terms energy: -255.195595 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -702.843506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.843506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.843506 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -223.989 Base-Backbone interact. energy: -1.886 local terms energy: -250.339338 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -65.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -630.361433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.361433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.361433 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -190.513 Base-Backbone interact. energy: 1.363 local terms energy: -246.103448 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -609.770637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770637 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -195.352 Base-Backbone interact. energy: -0.858 local terms energy: -216.182186 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -496.197153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.197153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.197153 (E_RNA) where: Base-Base interactions energy: -299.282 where: short stacking energy: -148.681 Base-Backbone interact. energy: 0.171 local terms energy: -197.086822 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -428.647081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.647081 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -141.259 Base-Backbone interact. energy: -1.367 local terms energy: -178.301810 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -367.446152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.446152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.446152 (E_RNA) where: Base-Base interactions energy: -207.448 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.955 local terms energy: -159.042308 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -249.418623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.418623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.418623 (E_RNA) where: Base-Base interactions energy: -111.813 where: short stacking energy: -76.231 Base-Backbone interact. energy: -1.155 local terms energy: -136.450028 where: bonds (distance) C4'-P energy: -38.703 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -216.327722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327722 (E_RNA) where: Base-Base interactions energy: -81.409 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.210 local terms energy: -134.708405 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -201.074814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074814 (E_RNA) where: Base-Base interactions energy: -77.062 where: short stacking energy: -72.676 Base-Backbone interact. energy: 1.227 local terms energy: -125.239906 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -846.840379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.840379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.840379 (E_RNA) where: Base-Base interactions energy: -591.589 where: short stacking energy: -250.025 Base-Backbone interact. energy: -2.047 local terms energy: -253.204910 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -685.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.881249 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -194.856 Base-Backbone interact. energy: -0.459 local terms energy: -235.331889 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -57.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -618.684126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.684126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.684126 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -202.901 Base-Backbone interact. energy: -0.614 local terms energy: -231.780449 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -577.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756922 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -168.865 Base-Backbone interact. energy: -1.692 local terms energy: -209.710207 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -480.714392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.714392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.714392 (E_RNA) where: Base-Base interactions energy: -280.532 where: short stacking energy: -148.342 Base-Backbone interact. energy: -1.076 local terms energy: -199.106519 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -416.463429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.463429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.463429 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -128.820 Base-Backbone interact. energy: 0.984 local terms energy: -164.747959 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -364.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927650 (E_RNA) where: Base-Base interactions energy: -195.689 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.509 local terms energy: -168.729210 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -223.470958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.470958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.470958 (E_RNA) where: Base-Base interactions energy: -66.290 where: short stacking energy: -60.406 Base-Backbone interact. energy: 0.159 local terms energy: -157.339815 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -260.433820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.433820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.433820 (E_RNA) where: Base-Base interactions energy: -111.395 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.643 local terms energy: -148.395638 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -208.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.606611 (E_RNA) where: Base-Base interactions energy: -88.394 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.797 local terms energy: -119.416149 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: 10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -848.772485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.772485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.772485 (E_RNA) where: Base-Base interactions energy: -589.676 where: short stacking energy: -253.689 Base-Backbone interact. energy: -2.740 local terms energy: -256.356033 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -71.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -692.787327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.787327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.787327 (E_RNA) where: Base-Base interactions energy: -458.648 where: short stacking energy: -218.767 Base-Backbone interact. energy: -0.641 local terms energy: -233.498084 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -652.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.363751 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -189.770 Base-Backbone interact. energy: -1.512 local terms energy: -231.114726 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -558.124524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.124524 (E_RNA) where: Base-Base interactions energy: -338.625 where: short stacking energy: -170.296 Base-Backbone interact. energy: 0.079 local terms energy: -219.578580 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -498.592642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.592642 (E_RNA) where: Base-Base interactions energy: -306.142 where: short stacking energy: -149.479 Base-Backbone interact. energy: 4.778 local terms energy: -197.228096 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.040021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.040021 (E_RNA) where: Base-Base interactions energy: -286.099 where: short stacking energy: -131.020 Base-Backbone interact. energy: 0.666 local terms energy: -171.606516 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -390.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.214943 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.346 local terms energy: -172.251696 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -233.352658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.352658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.352658 (E_RNA) where: Base-Base interactions energy: -82.745 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.363 local terms energy: -150.245448 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -256.553596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.553596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.553596 (E_RNA) where: Base-Base interactions energy: -105.507 where: short stacking energy: -80.995 Base-Backbone interact. energy: 0.213 local terms energy: -151.259546 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -212.212329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.212329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.212329 (E_RNA) where: Base-Base interactions energy: -82.228 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.322 local terms energy: -129.662326 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -835.901142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.901142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.901142 (E_RNA) where: Base-Base interactions energy: -567.890 where: short stacking energy: -252.723 Base-Backbone interact. energy: -1.371 local terms energy: -266.639961 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -667.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.873887 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -210.490 Base-Backbone interact. energy: 3.104 local terms energy: -242.309350 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -61.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -680.391721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.391721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.391721 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -217.121 Base-Backbone interact. energy: -1.515 local terms energy: -237.974346 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -598.969452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.969452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.969452 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -188.031 Base-Backbone interact. energy: -1.408 local terms energy: -216.341462 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -495.537600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.537600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.537600 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.306 local terms energy: -196.028603 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -471.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.717074 (E_RNA) where: Base-Base interactions energy: -295.109 where: short stacking energy: -126.892 Base-Backbone interact. energy: -1.450 local terms energy: -175.158342 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -398.651817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.651817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.651817 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.605 local terms energy: -150.972411 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -259.845042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.845042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.845042 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -73.572 Base-Backbone interact. energy: 0.714 local terms energy: -153.088606 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -6.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -215.345141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.345141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.345141 (E_RNA) where: Base-Base interactions energy: -88.871 where: short stacking energy: -83.613 Base-Backbone interact. energy: 1.223 local terms energy: -127.696277 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -245.649313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.649313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.649313 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -66.190 Base-Backbone interact. energy: -0.954 local terms energy: -147.290236 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -2.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -838.016352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.016352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.016352 (E_RNA) where: Base-Base interactions energy: -576.963 where: short stacking energy: -262.938 Base-Backbone interact. energy: -0.278 local terms energy: -260.775032 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -692.288999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.288999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.288999 (E_RNA) where: Base-Base interactions energy: -459.910 where: short stacking energy: -209.665 Base-Backbone interact. energy: -0.601 local terms energy: -231.778173 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -689.307617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.307617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.307617 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -204.966 Base-Backbone interact. energy: -0.062 local terms energy: -257.430026 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -569.091059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.091059 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.821 local terms energy: -189.987304 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -486.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.238067 (E_RNA) where: Base-Base interactions energy: -289.629 where: short stacking energy: -132.349 Base-Backbone interact. energy: 0.133 local terms energy: -196.742623 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -466.501162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.501162 (E_RNA) where: Base-Base interactions energy: -286.762 where: short stacking energy: -147.178 Base-Backbone interact. energy: -1.073 local terms energy: -178.666711 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -333.790435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.790435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.790435 (E_RNA) where: Base-Base interactions energy: -183.072 where: short stacking energy: -89.650 Base-Backbone interact. energy: 0.501 local terms energy: -151.219288 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -248.865566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.865566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.865566 (E_RNA) where: Base-Base interactions energy: -95.295 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.901 local terms energy: -152.669402 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -247.243637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.243637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.243637 (E_RNA) where: Base-Base interactions energy: -112.765 where: short stacking energy: -82.968 Base-Backbone interact. energy: 1.702 local terms energy: -136.181071 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -203.741704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.741704 (E_RNA) where: Base-Base interactions energy: -72.906 where: short stacking energy: -64.153 Base-Backbone interact. energy: -0.988 local terms energy: -129.848120 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: 5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -846.352025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.352025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.352025 (E_RNA) where: Base-Base interactions energy: -590.579 where: short stacking energy: -256.865 Base-Backbone interact. energy: -0.817 local terms energy: -254.956273 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -702.851089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.851089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.851089 (E_RNA) where: Base-Base interactions energy: -465.517 where: short stacking energy: -200.094 Base-Backbone interact. energy: -3.390 local terms energy: -233.943503 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -687.989519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.989519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.989519 (E_RNA) where: Base-Base interactions energy: -447.747 where: short stacking energy: -201.183 Base-Backbone interact. energy: -2.099 local terms energy: -238.143198 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -567.315313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315313 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -158.633 Base-Backbone interact. energy: -1.196 local terms energy: -175.923363 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -489.614277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.614277 (E_RNA) where: Base-Base interactions energy: -304.474 where: short stacking energy: -143.653 Base-Backbone interact. energy: -1.288 local terms energy: -183.852140 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -435.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.332463 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.442 local terms energy: -181.504837 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -376.258920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258920 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.379 local terms energy: -168.248020 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -286.590314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.590314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.590314 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.135 local terms energy: -137.297946 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -214.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.054448 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -62.899 Base-Backbone interact. energy: 0.447 local terms energy: -145.106405 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -186.928261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.928261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.928261 (E_RNA) where: Base-Base interactions energy: -53.795 where: short stacking energy: -41.105 Base-Backbone interact. energy: 0.232 local terms energy: -133.364953 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: 10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -843.299711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.299711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.299711 (E_RNA) where: Base-Base interactions energy: -580.917 where: short stacking energy: -252.306 Base-Backbone interact. energy: -0.177 local terms energy: -262.205955 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -732.446553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.446553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.446553 (E_RNA) where: Base-Base interactions energy: -495.383 where: short stacking energy: -210.935 Base-Backbone interact. energy: -1.135 local terms energy: -235.928273 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -687.684414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.684414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.684414 (E_RNA) where: Base-Base interactions energy: -454.711 where: short stacking energy: -195.888 Base-Backbone interact. energy: -2.811 local terms energy: -230.162447 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -542.747701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.747701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747701 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.891 local terms energy: -196.290877 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -519.342518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342518 (E_RNA) where: Base-Base interactions energy: -316.197 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.413 local terms energy: -202.732818 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -461.022074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.022074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.022074 (E_RNA) where: Base-Base interactions energy: -273.620 where: short stacking energy: -137.538 Base-Backbone interact. energy: -2.412 local terms energy: -184.989516 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -439.837749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837749 (E_RNA) where: Base-Base interactions energy: -261.340 where: short stacking energy: -139.330 Base-Backbone interact. energy: -1.066 local terms energy: -177.431675 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -288.831373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.831373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831373 (E_RNA) where: Base-Base interactions energy: -145.485 where: short stacking energy: -82.098 Base-Backbone interact. energy: -0.157 local terms energy: -143.190093 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -205.622644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.622644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.622644 (E_RNA) where: Base-Base interactions energy: -67.534 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.804 local terms energy: -137.284563 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -209.478778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.478778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.478778 (E_RNA) where: Base-Base interactions energy: -85.335 where: short stacking energy: -71.323 Base-Backbone interact. energy: -1.571 local terms energy: -122.572298 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -852.606075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.606075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.606075 (E_RNA) where: Base-Base interactions energy: -582.774 where: short stacking energy: -263.768 Base-Backbone interact. energy: -1.605 local terms energy: -268.227124 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -724.389161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.389161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.389161 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -218.291 Base-Backbone interact. energy: -0.835 local terms energy: -242.186836 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -695.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.795088 (E_RNA) where: Base-Base interactions energy: -457.373 where: short stacking energy: -215.143 Base-Backbone interact. energy: 0.051 local terms energy: -238.473308 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -571.493985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493985 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -165.661 Base-Backbone interact. energy: -1.512 local terms energy: -196.753805 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622074 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -145.378 Base-Backbone interact. energy: -2.138 local terms energy: -199.879457 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -465.817074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.817074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.817074 (E_RNA) where: Base-Base interactions energy: -293.391 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.643 local terms energy: -171.783608 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -415.764989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.764989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.764989 (E_RNA) where: Base-Base interactions energy: -238.218 where: short stacking energy: -108.293 Base-Backbone interact. energy: -1.244 local terms energy: -176.302752 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -27.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -275.579506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.579506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.579506 (E_RNA) where: Base-Base interactions energy: -120.633 where: short stacking energy: -71.731 Base-Backbone interact. energy: -0.265 local terms energy: -154.681350 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -249.633139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.633139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.633139 (E_RNA) where: Base-Base interactions energy: -100.658 where: short stacking energy: -93.777 Base-Backbone interact. energy: 1.209 local terms energy: -150.184911 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -201.820768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.820768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820768 (E_RNA) where: Base-Base interactions energy: -80.073 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.336 local terms energy: -121.411465 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -39.149 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -865.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.625557 (E_RNA) where: Base-Base interactions energy: -581.589 where: short stacking energy: -260.605 Base-Backbone interact. energy: -0.433 local terms energy: -283.603498 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -728.226480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.226480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.226480 (E_RNA) where: Base-Base interactions energy: -480.879 where: short stacking energy: -225.126 Base-Backbone interact. energy: -0.484 local terms energy: -246.863114 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -680.402144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.402144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.402144 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -208.759 Base-Backbone interact. energy: -0.372 local terms energy: -237.984554 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -566.714632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714632 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -173.941 Base-Backbone interact. energy: -1.501 local terms energy: -201.534869 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -536.315753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315753 (E_RNA) where: Base-Base interactions energy: -337.462 where: short stacking energy: -169.548 Base-Backbone interact. energy: 1.490 local terms energy: -200.343741 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -432.586989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.586989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.586989 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.708 local terms energy: -183.322891 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -388.271631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271631 (E_RNA) where: Base-Base interactions energy: -238.262 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.829 local terms energy: -149.180838 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -326.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.652805 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -93.679 Base-Backbone interact. energy: -0.670 local terms energy: -168.159618 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -225.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.399543 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.733 local terms energy: -135.462388 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -36.624 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -197.467632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.467632 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -60.085 Base-Backbone interact. energy: -1.179 local terms energy: -128.008182 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -849.351939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.351939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.351939 (E_RNA) where: Base-Base interactions energy: -584.279 where: short stacking energy: -257.244 Base-Backbone interact. energy: -0.813 local terms energy: -264.260690 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -708.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.997150 (E_RNA) where: Base-Base interactions energy: -472.458 where: short stacking energy: -219.639 Base-Backbone interact. energy: -1.869 local terms energy: -234.670950 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -649.006194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.006194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.006194 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -201.780 Base-Backbone interact. energy: -1.619 local terms energy: -232.717002 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -579.518493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518493 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -156.880 Base-Backbone interact. energy: 0.487 local terms energy: -196.503135 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -549.404892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404892 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -168.015 Base-Backbone interact. energy: -1.640 local terms energy: -196.142268 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -424.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.940151 (E_RNA) where: Base-Base interactions energy: -262.354 where: short stacking energy: -119.717 Base-Backbone interact. energy: 0.215 local terms energy: -162.801130 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -420.508377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.508377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.508377 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -133.620 Base-Backbone interact. energy: 0.696 local terms energy: -175.286441 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -310.361879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.361879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.361879 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.219 local terms energy: -153.398361 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -15.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -248.841385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.841385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.841385 (E_RNA) where: Base-Base interactions energy: -94.028 where: short stacking energy: -53.236 Base-Backbone interact. energy: -1.543 local terms energy: -153.270280 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -227.520979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.520979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.520979 (E_RNA) where: Base-Base interactions energy: -85.623 where: short stacking energy: -61.033 Base-Backbone interact. energy: 0.226 local terms energy: -142.124216 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -848.357556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.357556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.357556 (E_RNA) where: Base-Base interactions energy: -589.147 where: short stacking energy: -255.448 Base-Backbone interact. energy: -0.417 local terms energy: -258.793815 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -696.951039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.951039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.951039 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -204.704 Base-Backbone interact. energy: -0.588 local terms energy: -229.521181 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -695.838954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.838954 (E_RNA) where: Base-Base interactions energy: -459.842 where: short stacking energy: -208.274 Base-Backbone interact. energy: -1.161 local terms energy: -234.835370 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -564.409735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409735 (E_RNA) where: Base-Base interactions energy: -372.352 where: short stacking energy: -154.672 Base-Backbone interact. energy: -1.807 local terms energy: -190.250776 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -554.110583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110583 (E_RNA) where: Base-Base interactions energy: -329.879 where: short stacking energy: -154.606 Base-Backbone interact. energy: -1.556 local terms energy: -222.676077 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -443.153155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.153155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.153155 (E_RNA) where: Base-Base interactions energy: -264.620 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.532 local terms energy: -178.001147 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -428.549541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.549541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549541 (E_RNA) where: Base-Base interactions energy: -267.218 where: short stacking energy: -121.340 Base-Backbone interact. energy: -1.618 local terms energy: -159.713454 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -340.468993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.468993 (E_RNA) where: Base-Base interactions energy: -188.974 where: short stacking energy: -117.221 Base-Backbone interact. energy: -1.855 local terms energy: -149.639908 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -214.466208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466208 (E_RNA) where: Base-Base interactions energy: -81.607 where: short stacking energy: -74.349 Base-Backbone interact. energy: -0.028 local terms energy: -132.831292 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -208.538353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.538353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.538353 (E_RNA) where: Base-Base interactions energy: -75.757 where: short stacking energy: -52.034 Base-Backbone interact. energy: 2.430 local terms energy: -135.210805 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: 7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -844.551373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.551373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.551373 (E_RNA) where: Base-Base interactions energy: -579.537 where: short stacking energy: -252.564 Base-Backbone interact. energy: 0.791 local terms energy: -265.805245 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -716.376954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.376954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.376954 (E_RNA) where: Base-Base interactions energy: -462.253 where: short stacking energy: -230.408 Base-Backbone interact. energy: -2.473 local terms energy: -251.650651 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -73.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -693.663963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663963 (E_RNA) where: Base-Base interactions energy: -458.019 where: short stacking energy: -200.002 Base-Backbone interact. energy: -0.316 local terms energy: -235.328280 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -65.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -582.709024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709024 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.998 local terms energy: -214.031440 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -521.654740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654740 (E_RNA) where: Base-Base interactions energy: -348.627 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.556 local terms energy: -172.471743 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -439.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.051392 (E_RNA) where: Base-Base interactions energy: -276.406 where: short stacking energy: -125.163 Base-Backbone interact. energy: -1.416 local terms energy: -161.229767 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -422.942029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.942029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.942029 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.484 local terms energy: -166.269824 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -293.621329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621329 (E_RNA) where: Base-Base interactions energy: -153.002 where: short stacking energy: -87.476 Base-Backbone interact. energy: 2.739 local terms energy: -143.358023 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -224.145937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145937 (E_RNA) where: Base-Base interactions energy: -91.583 where: short stacking energy: -60.675 Base-Backbone interact. energy: -3.190 local terms energy: -129.373448 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: 6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -205.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.728294 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -53.123 Base-Backbone interact. energy: 0.077 local terms energy: -130.089368 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: 5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -848.213736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.213736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.213736 (E_RNA) where: Base-Base interactions energy: -588.808 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.655 local terms energy: -258.750193 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -77.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -724.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.981874 (E_RNA) where: Base-Base interactions energy: -481.085 where: short stacking energy: -216.394 Base-Backbone interact. energy: -2.006 local terms energy: -241.891048 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -65.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -693.222641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.222641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.222641 (E_RNA) where: Base-Base interactions energy: -455.062 where: short stacking energy: -204.888 Base-Backbone interact. energy: -1.003 local terms energy: -237.157521 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -591.826653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826653 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -167.611 Base-Backbone interact. energy: -1.345 local terms energy: -210.731879 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -530.861696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.861696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861696 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.559 local terms energy: -194.219216 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -454.029102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.029102 (E_RNA) where: Base-Base interactions energy: -264.609 where: short stacking energy: -125.885 Base-Backbone interact. energy: 0.020 local terms energy: -189.440067 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -385.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413607 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.850 local terms energy: -162.216300 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -264.950015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.950015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.950015 (E_RNA) where: Base-Base interactions energy: -98.920 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.629 local terms energy: -165.400773 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -9.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -222.907216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.907216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.907216 (E_RNA) where: Base-Base interactions energy: -83.516 where: short stacking energy: -63.581 Base-Backbone interact. energy: 1.621 local terms energy: -141.012086 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: 5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -195.769648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.769648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.769648 (E_RNA) where: Base-Base interactions energy: -80.703 where: short stacking energy: -64.884 Base-Backbone interact. energy: -0.237 local terms energy: -114.829370 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: 2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -847.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.607784 (E_RNA) where: Base-Base interactions energy: -576.551 where: short stacking energy: -250.649 Base-Backbone interact. energy: -0.809 local terms energy: -270.247681 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -718.347063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.347063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.347063 (E_RNA) where: Base-Base interactions energy: -481.106 where: short stacking energy: -214.628 Base-Backbone interact. energy: -3.116 local terms energy: -234.124748 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -682.188439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.188439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.188439 (E_RNA) where: Base-Base interactions energy: -449.440 where: short stacking energy: -222.836 Base-Backbone interact. energy: -0.959 local terms energy: -231.789315 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -573.558931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558931 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -190.700 Base-Backbone interact. energy: -0.863 local terms energy: -209.382005 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -509.027958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027958 (E_RNA) where: Base-Base interactions energy: -320.944 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.761 local terms energy: -187.322451 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -511.801277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.801277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.801277 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -140.307 Base-Backbone interact. energy: -0.033 local terms energy: -177.981760 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -372.767750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.767750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.767750 (E_RNA) where: Base-Base interactions energy: -209.032 where: short stacking energy: -109.596 Base-Backbone interact. energy: -1.076 local terms energy: -162.659301 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -24.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -233.580107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580107 (E_RNA) where: Base-Base interactions energy: -89.800 where: short stacking energy: -69.764 Base-Backbone interact. energy: -1.329 local terms energy: -142.451653 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -214.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.120624 (E_RNA) where: Base-Base interactions energy: -73.293 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.761 local terms energy: -140.066673 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -201.515053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.515053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.515053 (E_RNA) where: Base-Base interactions energy: -92.616 where: short stacking energy: -72.864 Base-Backbone interact. energy: 0.826 local terms energy: -109.725451 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -850.920920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.920920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.920920 (E_RNA) where: Base-Base interactions energy: -589.295 where: short stacking energy: -257.581 Base-Backbone interact. energy: -0.024 local terms energy: -261.601956 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -83.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -733.979216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.979216 (E_RNA) where: Base-Base interactions energy: -482.482 where: short stacking energy: -231.229 Base-Backbone interact. energy: -1.093 local terms energy: -250.404230 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -669.181555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.181555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.181555 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -201.574 Base-Backbone interact. energy: -1.207 local terms energy: -237.081688 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -590.860852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.860852 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.853 local terms energy: -210.694841 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -555.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.364013 (E_RNA) where: Base-Base interactions energy: -355.423 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.932 local terms energy: -199.009429 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -518.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947480 (E_RNA) where: Base-Base interactions energy: -311.161 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.872 local terms energy: -206.913734 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -364.164879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.164879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.164879 (E_RNA) where: Base-Base interactions energy: -205.744 where: short stacking energy: -103.644 Base-Backbone interact. energy: 0.669 local terms energy: -159.089421 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -231.320239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.320239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.320239 (E_RNA) where: Base-Base interactions energy: -82.507 where: short stacking energy: -74.205 Base-Backbone interact. energy: -0.664 local terms energy: -148.149153 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -206.678367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678367 (E_RNA) where: Base-Base interactions energy: -72.501 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.138 local terms energy: -134.039486 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -209.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249633 (E_RNA) where: Base-Base interactions energy: -78.216 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.353 local terms energy: -130.680860 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: 8.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -859.396772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.396772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.396772 (E_RNA) where: Base-Base interactions energy: -594.150 where: short stacking energy: -254.191 Base-Backbone interact. energy: -0.916 local terms energy: -264.330703 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -738.000653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.000653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.000653 (E_RNA) where: Base-Base interactions energy: -488.846 where: short stacking energy: -216.229 Base-Backbone interact. energy: -2.886 local terms energy: -246.269381 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -67.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -683.197394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.197394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.197394 (E_RNA) where: Base-Base interactions energy: -454.764 where: short stacking energy: -217.900 Base-Backbone interact. energy: -2.038 local terms energy: -226.395725 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -613.799753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.799753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.799753 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -195.645 Base-Backbone interact. energy: -0.747 local terms energy: -200.322037 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -562.685414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.685414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685414 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -167.995 Base-Backbone interact. energy: 1.849 local terms energy: -196.758658 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -516.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777281 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -153.894 Base-Backbone interact. energy: -1.493 local terms energy: -201.222709 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -384.907336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.907336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907336 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -103.131 Base-Backbone interact. energy: -1.563 local terms energy: -169.147193 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -223.975973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.975973 (E_RNA) where: Base-Base interactions energy: -64.691 where: short stacking energy: -60.471 Base-Backbone interact. energy: -0.733 local terms energy: -158.551853 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -240.247197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.247197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.247197 (E_RNA) where: Base-Base interactions energy: -100.713 where: short stacking energy: -52.736 Base-Backbone interact. energy: 0.027 local terms energy: -139.561612 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: 6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -193.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.222562 (E_RNA) where: Base-Base interactions energy: -76.212 where: short stacking energy: -56.723 Base-Backbone interact. energy: -2.113 local terms energy: -114.897498 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -850.247600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.247600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.247600 (E_RNA) where: Base-Base interactions energy: -588.113 where: short stacking energy: -260.343 Base-Backbone interact. energy: 1.303 local terms energy: -263.438020 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -736.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.528551 (E_RNA) where: Base-Base interactions energy: -492.771 where: short stacking energy: -209.167 Base-Backbone interact. energy: -2.125 local terms energy: -241.632112 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -67.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -701.068996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.068996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.068996 (E_RNA) where: Base-Base interactions energy: -466.582 where: short stacking energy: -197.471 Base-Backbone interact. energy: -0.462 local terms energy: -234.024948 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -67.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -590.355498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355498 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -176.671 Base-Backbone interact. energy: 0.221 local terms energy: -193.924640 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -580.558215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558215 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.587 local terms energy: -207.246472 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -526.158376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.158376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158376 (E_RNA) where: Base-Base interactions energy: -333.252 where: short stacking energy: -157.329 Base-Backbone interact. energy: -1.057 local terms energy: -191.849434 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -369.500430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.500430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.500430 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.955 local terms energy: -158.300104 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -301.669816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.669816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.669816 (E_RNA) where: Base-Base interactions energy: -136.976 where: short stacking energy: -86.907 Base-Backbone interact. energy: -0.599 local terms energy: -164.094536 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -229.243480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243480 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.408 local terms energy: -153.970496 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -211.382058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.382058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382058 (E_RNA) where: Base-Base interactions energy: -101.419 where: short stacking energy: -63.946 Base-Backbone interact. energy: 0.265 local terms energy: -110.228085 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: 9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -847.636494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.636494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.636494 (E_RNA) where: Base-Base interactions energy: -580.540 where: short stacking energy: -254.158 Base-Backbone interact. energy: -0.335 local terms energy: -266.762336 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -733.951698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.951698 (E_RNA) where: Base-Base interactions energy: -487.209 where: short stacking energy: -217.820 Base-Backbone interact. energy: -1.453 local terms energy: -245.289368 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -65.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -711.399680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.399680 (E_RNA) where: Base-Base interactions energy: -476.707 where: short stacking energy: -232.114 Base-Backbone interact. energy: -1.796 local terms energy: -232.896416 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -62.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -623.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.436140 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -179.964 Base-Backbone interact. energy: -1.407 local terms energy: -211.857405 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -591.032739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032739 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -183.487 Base-Backbone interact. energy: -1.251 local terms energy: -194.800641 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -524.550312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550312 (E_RNA) where: Base-Base interactions energy: -331.512 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.746 local terms energy: -192.292051 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -326.432194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.432194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.432194 (E_RNA) where: Base-Base interactions energy: -158.419 where: short stacking energy: -89.395 Base-Backbone interact. energy: -1.002 local terms energy: -167.011357 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -282.460856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.460856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.460856 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -79.953 Base-Backbone interact. energy: -1.933 local terms energy: -141.258165 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -238.906818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.906818 (E_RNA) where: Base-Base interactions energy: -100.543 where: short stacking energy: -75.971 Base-Backbone interact. energy: -0.266 local terms energy: -138.097536 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -194.057047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.057047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.057047 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.541 local terms energy: -130.018967 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: 16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -852.968079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.968079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.968079 (E_RNA) where: Base-Base interactions energy: -589.995 where: short stacking energy: -264.103 Base-Backbone interact. energy: -0.334 local terms energy: -262.638739 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -737.468901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.468901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.468901 (E_RNA) where: Base-Base interactions energy: -482.967 where: short stacking energy: -211.511 Base-Backbone interact. energy: -0.878 local terms energy: -253.624337 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -704.142365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.142365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.142365 (E_RNA) where: Base-Base interactions energy: -479.287 where: short stacking energy: -206.971 Base-Backbone interact. energy: -0.320 local terms energy: -224.535407 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -692.457904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.457904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.457904 (E_RNA) where: Base-Base interactions energy: -472.858 where: short stacking energy: -206.609 Base-Backbone interact. energy: 1.194 local terms energy: -220.793717 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -597.800960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800960 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.968 local terms energy: -210.417210 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -492.742544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.742544 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -141.556 Base-Backbone interact. energy: 0.928 local terms energy: -175.944614 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -349.847069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847069 (E_RNA) where: Base-Base interactions energy: -209.431 where: short stacking energy: -106.415 Base-Backbone interact. energy: 1.920 local terms energy: -142.336279 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -312.709155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.709155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.709155 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -95.504 Base-Backbone interact. energy: -1.110 local terms energy: -161.294327 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -242.276395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.276395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.276395 (E_RNA) where: Base-Base interactions energy: -104.098 where: short stacking energy: -79.749 Base-Backbone interact. energy: -1.616 local terms energy: -136.562743 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -200.821420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.821420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.821420 (E_RNA) where: Base-Base interactions energy: -90.760 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.746 local terms energy: -109.314825 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -4.687 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -845.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.067570 (E_RNA) where: Base-Base interactions energy: -577.781 where: short stacking energy: -255.723 Base-Backbone interact. energy: -1.196 local terms energy: -266.090155 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -80.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -747.114561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.114561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.114561 (E_RNA) where: Base-Base interactions energy: -496.015 where: short stacking energy: -218.027 Base-Backbone interact. energy: -0.413 local terms energy: -250.686604 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -66.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -690.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.827530 (E_RNA) where: Base-Base interactions energy: -462.109 where: short stacking energy: -200.864 Base-Backbone interact. energy: -0.910 local terms energy: -227.808644 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -734.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.017854 (E_RNA) where: Base-Base interactions energy: -516.611 where: short stacking energy: -213.384 Base-Backbone interact. energy: -0.529 local terms energy: -216.877569 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -59.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -581.175170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.175170 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.137 local terms energy: -215.575555 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -506.255142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.255142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255142 (E_RNA) where: Base-Base interactions energy: -317.211 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.763 local terms energy: -188.281308 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -409.382584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.382584 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -121.280 Base-Backbone interact. energy: -1.511 local terms energy: -173.797390 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -299.492016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.492016 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -102.133 Base-Backbone interact. energy: -2.089 local terms energy: -149.227849 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -229.509168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.509168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.509168 (E_RNA) where: Base-Base interactions energy: -87.679 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.673 local terms energy: -141.157180 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -196.671372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.671372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.671372 (E_RNA) where: Base-Base interactions energy: -60.853 where: short stacking energy: -52.740 Base-Backbone interact. energy: -1.643 local terms energy: -134.175118 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -857.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.464348 (E_RNA) where: Base-Base interactions energy: -583.894 where: short stacking energy: -260.658 Base-Backbone interact. energy: 0.763 local terms energy: -274.333459 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -81.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -729.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.582526 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -209.895 Base-Backbone interact. energy: -1.524 local terms energy: -248.911461 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -772.031964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.031964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.031964 (E_RNA) where: Base-Base interactions energy: -528.528 where: short stacking energy: -223.391 Base-Backbone interact. energy: -1.961 local terms energy: -241.542752 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -677.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.978587 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -216.001 Base-Backbone interact. energy: 1.982 local terms energy: -233.675219 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -64.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -526.194913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.194913 (E_RNA) where: Base-Base interactions energy: -322.840 where: short stacking energy: -165.808 Base-Backbone interact. energy: 2.650 local terms energy: -206.005019 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -581.683312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683312 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -183.858 Base-Backbone interact. energy: -0.132 local terms energy: -203.885939 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -374.536542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.536542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.536542 (E_RNA) where: Base-Base interactions energy: -212.509 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.297 local terms energy: -161.730497 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -208.004138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.004138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.004138 (E_RNA) where: Base-Base interactions energy: -63.254 where: short stacking energy: -54.265 Base-Backbone interact. energy: -2.444 local terms energy: -142.306963 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: 11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -210.402264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.402264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.402264 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.666 local terms energy: -138.085983 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: 6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -212.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.556644 (E_RNA) where: Base-Base interactions energy: -71.302 where: short stacking energy: -65.499 Base-Backbone interact. energy: 1.250 local terms energy: -142.505325 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -844.908728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.908728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.908728 (E_RNA) where: Base-Base interactions energy: -575.967 where: short stacking energy: -247.739 Base-Backbone interact. energy: -0.354 local terms energy: -268.587639 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -789.981249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.981249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.981249 (E_RNA) where: Base-Base interactions energy: -555.889 where: short stacking energy: -243.146 Base-Backbone interact. energy: -2.570 local terms energy: -231.522294 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -714.914856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.914856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914856 (E_RNA) where: Base-Base interactions energy: -476.242 where: short stacking energy: -216.249 Base-Backbone interact. energy: -0.349 local terms energy: -238.323452 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -51.827 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -679.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.333367 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -197.951 Base-Backbone interact. energy: -2.335 local terms energy: -224.541256 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -57.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -544.018966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.018966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018966 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.201 local terms energy: -213.049621 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -600.808296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.808296 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -187.014 Base-Backbone interact. energy: -1.294 local terms energy: -205.266160 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -386.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.999374 (E_RNA) where: Base-Base interactions energy: -212.671 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.017 local terms energy: -174.311750 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -242.235448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.235448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.235448 (E_RNA) where: Base-Base interactions energy: -93.733 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.717 local terms energy: -147.785227 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -229.800461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.800461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.800461 (E_RNA) where: Base-Base interactions energy: -86.582 where: short stacking energy: -67.833 Base-Backbone interact. energy: -1.600 local terms energy: -141.618172 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -192.995780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.995780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.995780 (E_RNA) where: Base-Base interactions energy: -69.704 where: short stacking energy: -50.410 Base-Backbone interact. energy: -0.472 local terms energy: -122.819852 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 16.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -851.543390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.543390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.543390 (E_RNA) where: Base-Base interactions energy: -590.478 where: short stacking energy: -250.984 Base-Backbone interact. energy: -0.922 local terms energy: -260.143034 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -809.832851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.832851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.832851 (E_RNA) where: Base-Base interactions energy: -561.929 where: short stacking energy: -242.849 Base-Backbone interact. energy: 0.701 local terms energy: -248.605584 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -731.218846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.218846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.218846 (E_RNA) where: Base-Base interactions energy: -478.863 where: short stacking energy: -229.044 Base-Backbone interact. energy: 1.642 local terms energy: -253.998131 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -702.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.798723 (E_RNA) where: Base-Base interactions energy: -469.365 where: short stacking energy: -200.916 Base-Backbone interact. energy: 0.985 local terms energy: -234.419059 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -624.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.065203 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -192.418 Base-Backbone interact. energy: -1.853 local terms energy: -203.676776 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -539.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488396 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -143.872 Base-Backbone interact. energy: -2.124 local terms energy: -187.440299 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -377.933921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933921 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -128.105 Base-Backbone interact. energy: -0.781 local terms energy: -152.321352 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -250.930811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.930811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930811 (E_RNA) where: Base-Base interactions energy: -88.566 where: short stacking energy: -81.980 Base-Backbone interact. energy: 0.481 local terms energy: -162.845766 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -245.277120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.277120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.277120 (E_RNA) where: Base-Base interactions energy: -115.453 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.572 local terms energy: -129.251385 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -213.499508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.499508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.499508 (E_RNA) where: Base-Base interactions energy: -91.978 where: short stacking energy: -72.502 Base-Backbone interact. energy: -1.059 local terms energy: -120.462092 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -857.985785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.985785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.985785 (E_RNA) where: Base-Base interactions energy: -582.531 where: short stacking energy: -248.608 Base-Backbone interact. energy: -1.772 local terms energy: -273.682663 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -791.083346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.083346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.083346 (E_RNA) where: Base-Base interactions energy: -537.155 where: short stacking energy: -230.892 Base-Backbone interact. energy: -1.185 local terms energy: -252.743165 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -68.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -731.041910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.041910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.041910 (E_RNA) where: Base-Base interactions energy: -487.633 where: short stacking energy: -228.473 Base-Backbone interact. energy: -0.808 local terms energy: -242.601046 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -69.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -690.985076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.985076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.985076 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -199.779 Base-Backbone interact. energy: -1.401 local terms energy: -250.306739 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -61.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -612.076796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.076796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.076796 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.331 local terms energy: -208.360260 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -54.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -566.458423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458423 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -172.454 Base-Backbone interact. energy: 1.174 local terms energy: -217.029045 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -414.311463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.311463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.311463 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -124.247 Base-Backbone interact. energy: -1.308 local terms energy: -182.145290 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -235.202618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.202618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.202618 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.592 local terms energy: -144.899374 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -227.266765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266765 (E_RNA) where: Base-Base interactions energy: -101.151 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.114 local terms energy: -126.002649 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -216.632829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632829 (E_RNA) where: Base-Base interactions energy: -91.502 where: short stacking energy: -73.834 Base-Backbone interact. energy: 0.340 local terms energy: -125.470800 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -876.207648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.207648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.207648 (E_RNA) where: Base-Base interactions energy: -598.467 where: short stacking energy: -263.711 Base-Backbone interact. energy: -1.199 local terms energy: -276.541371 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -799.433402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.433402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.433402 (E_RNA) where: Base-Base interactions energy: -545.099 where: short stacking energy: -241.961 Base-Backbone interact. energy: -0.555 local terms energy: -253.779357 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -736.126783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.126783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.126783 (E_RNA) where: Base-Base interactions energy: -479.492 where: short stacking energy: -229.701 Base-Backbone interact. energy: -2.137 local terms energy: -254.498042 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -685.986841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.986841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.986841 (E_RNA) where: Base-Base interactions energy: -451.809 where: short stacking energy: -220.347 Base-Backbone interact. energy: -2.853 local terms energy: -231.324825 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -621.963666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.963666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.963666 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -204.944 Base-Backbone interact. energy: 1.561 local terms energy: -214.804101 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -560.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360642 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -154.260 Base-Backbone interact. energy: -1.906 local terms energy: -188.905866 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -399.506151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.506151 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -111.441 Base-Backbone interact. energy: 0.896 local terms energy: -171.738311 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -257.840913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.840913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.840913 (E_RNA) where: Base-Base interactions energy: -98.153 where: short stacking energy: -88.601 Base-Backbone interact. energy: 1.170 local terms energy: -160.857647 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -229.040000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.040000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.040000 (E_RNA) where: Base-Base interactions energy: -87.011 where: short stacking energy: -81.521 Base-Backbone interact. energy: -1.112 local terms energy: -140.916532 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -221.466174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.466174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.466174 (E_RNA) where: Base-Base interactions energy: -96.850 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.706 local terms energy: -123.910462 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -873.240080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.240080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.240080 (E_RNA) where: Base-Base interactions energy: -604.064 where: short stacking energy: -263.720 Base-Backbone interact. energy: -1.653 local terms energy: -267.522512 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -78.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -784.358200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.358200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.358200 (E_RNA) where: Base-Base interactions energy: -530.578 where: short stacking energy: -234.456 Base-Backbone interact. energy: -1.924 local terms energy: -251.856115 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -730.424004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.424004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.424004 (E_RNA) where: Base-Base interactions energy: -496.600 where: short stacking energy: -229.023 Base-Backbone interact. energy: -1.297 local terms energy: -232.527383 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -666.208477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.208477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.208477 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -216.909 Base-Backbone interact. energy: -0.384 local terms energy: -230.984756 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -53.987 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -618.379927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.379927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.379927 (E_RNA) where: Base-Base interactions energy: -416.198 where: short stacking energy: -194.556 Base-Backbone interact. energy: -0.384 local terms energy: -201.797359 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -55.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -614.254815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.254815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.254815 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -177.935 Base-Backbone interact. energy: -0.302 local terms energy: -203.226184 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.247577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.247577 (E_RNA) where: Base-Base interactions energy: -284.334 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.169 local terms energy: -196.745044 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -246.487146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.487146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.487146 (E_RNA) where: Base-Base interactions energy: -91.454 where: short stacking energy: -81.442 Base-Backbone interact. energy: 0.255 local terms energy: -155.287780 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -227.762292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.762292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.762292 (E_RNA) where: Base-Base interactions energy: -73.244 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.109 local terms energy: -154.409291 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -212.285356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.285356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.285356 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.341 local terms energy: -127.005704 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: 2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -862.025316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.025316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.025316 (E_RNA) where: Base-Base interactions energy: -604.285 where: short stacking energy: -270.699 Base-Backbone interact. energy: -1.684 local terms energy: -256.056479 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -79.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -790.306202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.306202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.306202 (E_RNA) where: Base-Base interactions energy: -545.970 where: short stacking energy: -244.201 Base-Backbone interact. energy: -0.893 local terms energy: -243.443343 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -734.942398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.942398 (E_RNA) where: Base-Base interactions energy: -493.944 where: short stacking energy: -236.908 Base-Backbone interact. energy: -1.755 local terms energy: -239.243350 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -646.116629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.116629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.116629 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -186.894 Base-Backbone interact. energy: -0.385 local terms energy: -241.416602 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -614.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937401 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -184.141 Base-Backbone interact. energy: 0.271 local terms energy: -206.514444 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -612.486011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.486011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.486011 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.281 local terms energy: -202.367722 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -447.896582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.896582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.896582 (E_RNA) where: Base-Base interactions energy: -284.879 where: short stacking energy: -129.468 Base-Backbone interact. energy: -0.419 local terms energy: -162.598714 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -304.766582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766582 (E_RNA) where: Base-Base interactions energy: -144.709 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.437 local terms energy: -159.621125 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -208.530461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.530461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.530461 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -60.717 Base-Backbone interact. energy: -2.100 local terms energy: -133.967361 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -192.950471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.950471 (E_RNA) where: Base-Base interactions energy: -71.792 where: short stacking energy: -70.795 Base-Backbone interact. energy: -1.051 local terms energy: -120.107310 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: 4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -865.511075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.511075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.511075 (E_RNA) where: Base-Base interactions energy: -598.408 where: short stacking energy: -254.191 Base-Backbone interact. energy: -0.985 local terms energy: -266.119005 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -786.269902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.269902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.269902 (E_RNA) where: Base-Base interactions energy: -534.789 where: short stacking energy: -237.555 Base-Backbone interact. energy: -0.904 local terms energy: -250.577003 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -693.731347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.731347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.731347 (E_RNA) where: Base-Base interactions energy: -466.583 where: short stacking energy: -231.127 Base-Backbone interact. energy: 2.160 local terms energy: -229.307949 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -666.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.890072 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -224.548 Base-Backbone interact. energy: -2.629 local terms energy: -229.754438 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -607.105807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105807 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.345 local terms energy: -209.711212 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -550.295701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.295701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295701 (E_RNA) where: Base-Base interactions energy: -365.106 where: short stacking energy: -159.889 Base-Backbone interact. energy: -1.094 local terms energy: -184.095390 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -444.547496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.547496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.547496 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -134.430 Base-Backbone interact. energy: -2.773 local terms energy: -168.296797 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -267.872675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.872675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.872675 (E_RNA) where: Base-Base interactions energy: -122.358 where: short stacking energy: -80.634 Base-Backbone interact. energy: -1.122 local terms energy: -144.393318 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -275.535237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.535237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.535237 (E_RNA) where: Base-Base interactions energy: -140.678 where: short stacking energy: -94.270 Base-Backbone interact. energy: -0.263 local terms energy: -134.593389 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -227.665912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.665912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.665912 (E_RNA) where: Base-Base interactions energy: -84.549 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.832 local terms energy: -142.285549 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -868.853279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.853279 (E_RNA) where: Base-Base interactions energy: -606.056 where: short stacking energy: -269.808 Base-Backbone interact. energy: -1.084 local terms energy: -261.713666 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -85.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -799.094268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.094268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.094268 (E_RNA) where: Base-Base interactions energy: -541.923 where: short stacking energy: -227.214 Base-Backbone interact. energy: -1.169 local terms energy: -256.001867 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -72.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -664.303426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.303426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.303426 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -221.600 Base-Backbone interact. energy: -1.014 local terms energy: -229.077200 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -645.280475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.280475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.280475 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -193.999 Base-Backbone interact. energy: -1.252 local terms energy: -218.988695 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -612.663310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.663310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663310 (E_RNA) where: Base-Base interactions energy: -395.367 where: short stacking energy: -176.352 Base-Backbone interact. energy: -0.158 local terms energy: -217.138600 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -521.036761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.036761 (E_RNA) where: Base-Base interactions energy: -318.489 where: short stacking energy: -143.354 Base-Backbone interact. energy: -1.064 local terms energy: -201.483087 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -541.608674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608674 (E_RNA) where: Base-Base interactions energy: -341.879 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.321 local terms energy: -199.408488 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -268.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.455576 (E_RNA) where: Base-Base interactions energy: -126.551 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.570 local terms energy: -141.334158 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -253.840859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.840859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.840859 (E_RNA) where: Base-Base interactions energy: -124.482 where: short stacking energy: -82.499 Base-Backbone interact. energy: 1.402 local terms energy: -130.761005 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -206.338950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.338950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.338950 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -72.030 Base-Backbone interact. energy: 1.346 local terms energy: -133.416981 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -878.537640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.537640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.537640 (E_RNA) where: Base-Base interactions energy: -614.331 where: short stacking energy: -264.566 Base-Backbone interact. energy: -1.832 local terms energy: -262.374371 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -813.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.831049 (E_RNA) where: Base-Base interactions energy: -545.443 where: short stacking energy: -238.444 Base-Backbone interact. energy: -1.172 local terms energy: -267.216835 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -675.149265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.149265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.149265 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -211.777 Base-Backbone interact. energy: 0.221 local terms energy: -239.084487 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -628.843437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.843437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843437 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -202.515 Base-Backbone interact. energy: -1.320 local terms energy: -207.963339 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -649.622690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.622690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.622690 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -198.580 Base-Backbone interact. energy: -0.378 local terms energy: -227.037832 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -555.392245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392245 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.357 local terms energy: -184.856884 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -492.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938379 (E_RNA) where: Base-Base interactions energy: -328.921 where: short stacking energy: -125.662 Base-Backbone interact. energy: -1.043 local terms energy: -162.974133 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -289.102395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.102395 (E_RNA) where: Base-Base interactions energy: -139.231 where: short stacking energy: -86.215 Base-Backbone interact. energy: 0.316 local terms energy: -150.187384 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -224.693536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.693536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.693536 (E_RNA) where: Base-Base interactions energy: -75.962 where: short stacking energy: -62.109 Base-Backbone interact. energy: 1.104 local terms energy: -149.835772 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -204.432541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.432541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.432541 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -62.256 Base-Backbone interact. energy: -0.934 local terms energy: -136.739540 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: 4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -865.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.249677 (E_RNA) where: Base-Base interactions energy: -603.413 where: short stacking energy: -274.017 Base-Backbone interact. energy: -1.535 local terms energy: -260.301454 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -805.395857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.395857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.395857 (E_RNA) where: Base-Base interactions energy: -549.811 where: short stacking energy: -258.871 Base-Backbone interact. energy: 1.528 local terms energy: -257.112641 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -55.458 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -77.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -667.261401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.261401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.261401 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -200.354 Base-Backbone interact. energy: 0.998 local terms energy: -241.431912 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -631.882361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.882361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.882361 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -183.208 Base-Backbone interact. energy: -1.464 local terms energy: -203.422999 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -668.384323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.384323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.384323 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -198.959 Base-Backbone interact. energy: -0.952 local terms energy: -232.467363 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -527.468488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.468488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468488 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -169.945 Base-Backbone interact. energy: 2.381 local terms energy: -187.436602 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -519.236680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.236680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236680 (E_RNA) where: Base-Base interactions energy: -335.947 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.543 local terms energy: -182.746210 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -326.372145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372145 (E_RNA) where: Base-Base interactions energy: -161.928 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.135 local terms energy: -164.309518 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -210.720927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.720927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.720927 (E_RNA) where: Base-Base interactions energy: -73.705 where: short stacking energy: -62.899 Base-Backbone interact. energy: 0.382 local terms energy: -137.398209 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -191.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.639591 (E_RNA) where: Base-Base interactions energy: -70.680 where: short stacking energy: -68.064 Base-Backbone interact. energy: 0.837 local terms energy: -121.797533 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -883.625430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.625430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.625430 (E_RNA) where: Base-Base interactions energy: -608.393 where: short stacking energy: -268.430 Base-Backbone interact. energy: -2.925 local terms energy: -272.307660 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -791.949460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.949460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.949460 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -231.349 Base-Backbone interact. energy: -3.757 local terms energy: -269.280115 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -667.953086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.953086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.953086 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -206.889 Base-Backbone interact. energy: -1.158 local terms energy: -225.792625 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -716.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.126150 (E_RNA) where: Base-Base interactions energy: -471.574 where: short stacking energy: -228.487 Base-Backbone interact. energy: -2.642 local terms energy: -241.909729 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -622.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.741385 (E_RNA) where: Base-Base interactions energy: -418.185 where: short stacking energy: -178.613 Base-Backbone interact. energy: -0.531 local terms energy: -204.025541 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -549.747378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.747378 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -177.819 Base-Backbone interact. energy: 0.522 local terms energy: -178.091494 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -548.292458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.292458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292458 (E_RNA) where: Base-Base interactions energy: -353.660 where: short stacking energy: -151.385 Base-Backbone interact. energy: 2.089 local terms energy: -196.721772 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -318.574542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.574542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.574542 (E_RNA) where: Base-Base interactions energy: -160.612 where: short stacking energy: -98.190 Base-Backbone interact. energy: -0.175 local terms energy: -157.787625 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -229.153488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153488 (E_RNA) where: Base-Base interactions energy: -95.770 where: short stacking energy: -85.022 Base-Backbone interact. energy: 1.057 local terms energy: -134.439840 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -206.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.854065 (E_RNA) where: Base-Base interactions energy: -84.755 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.539 local terms energy: -121.560142 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: 7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -862.901416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.901416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.901416 (E_RNA) where: Base-Base interactions energy: -592.534 where: short stacking energy: -262.494 Base-Backbone interact. energy: -2.117 local terms energy: -268.249999 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -79.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -793.788819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.788819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.788819 (E_RNA) where: Base-Base interactions energy: -551.552 where: short stacking energy: -240.626 Base-Backbone interact. energy: -0.948 local terms energy: -241.288670 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -66.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -669.254268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.254268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.254268 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -216.260 Base-Backbone interact. energy: -1.228 local terms energy: -235.214522 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -640.888419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.888419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.888419 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -194.536 Base-Backbone interact. energy: -0.866 local terms energy: -223.673485 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -609.140023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140023 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.335 local terms energy: -188.561304 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -569.367416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367416 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -172.004 Base-Backbone interact. energy: -0.059 local terms energy: -194.790873 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -590.499541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.499541 (E_RNA) where: Base-Base interactions energy: -399.473 where: short stacking energy: -173.345 Base-Backbone interact. energy: 1.855 local terms energy: -192.881531 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -249.926019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.926019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.926019 (E_RNA) where: Base-Base interactions energy: -115.977 where: short stacking energy: -71.480 Base-Backbone interact. energy: -0.697 local terms energy: -133.252040 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: 12.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -223.203008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.203008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.203008 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -77.009 Base-Backbone interact. energy: 0.116 local terms energy: -125.231840 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: 3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -221.919369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.919369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.919369 (E_RNA) where: Base-Base interactions energy: -87.381 where: short stacking energy: -74.408 Base-Backbone interact. energy: -0.507 local terms energy: -134.031433 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: 0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -859.940804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.940804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.940804 (E_RNA) where: Base-Base interactions energy: -592.025 where: short stacking energy: -253.667 Base-Backbone interact. energy: 1.902 local terms energy: -269.817438 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -798.567846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.567846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.567846 (E_RNA) where: Base-Base interactions energy: -549.349 where: short stacking energy: -251.068 Base-Backbone interact. energy: -0.237 local terms energy: -248.981657 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -710.751472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.751472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.751472 (E_RNA) where: Base-Base interactions energy: -466.626 where: short stacking energy: -228.052 Base-Backbone interact. energy: -1.431 local terms energy: -242.694466 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -69.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -620.806792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.806792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.806792 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -195.767 Base-Backbone interact. energy: 4.579 local terms energy: -202.356237 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -635.226155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.226155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.226155 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -218.495 Base-Backbone interact. energy: -0.926 local terms energy: -217.202067 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -568.989079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989079 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.807 local terms energy: -185.783376 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -539.358459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.358459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358459 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.706 local terms energy: -178.477428 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -221.117333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.117333 (E_RNA) where: Base-Base interactions energy: -72.896 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.707 local terms energy: -147.514608 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -216.632496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632496 (E_RNA) where: Base-Base interactions energy: -78.273 where: short stacking energy: -65.981 Base-Backbone interact. energy: 0.329 local terms energy: -138.688529 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -194.940276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.940276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.940276 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -39.718 Base-Backbone interact. energy: -1.147 local terms energy: -151.493327 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -37.856 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -866.055390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.055390 (E_RNA) where: Base-Base interactions energy: -592.663 where: short stacking energy: -268.140 Base-Backbone interact. energy: -0.854 local terms energy: -272.537875 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -795.590289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.590289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.590289 (E_RNA) where: Base-Base interactions energy: -564.570 where: short stacking energy: -242.780 Base-Backbone interact. energy: -1.193 local terms energy: -229.827890 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -717.035915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.035915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.035915 (E_RNA) where: Base-Base interactions energy: -472.444 where: short stacking energy: -227.385 Base-Backbone interact. energy: -2.118 local terms energy: -242.473999 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -639.906711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.906711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.906711 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -193.000 Base-Backbone interact. energy: -0.747 local terms energy: -215.113755 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -619.995657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995657 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -192.588 Base-Backbone interact. energy: -0.327 local terms energy: -202.312683 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -606.330976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.330976 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -190.055 Base-Backbone interact. energy: -1.056 local terms energy: -221.173155 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -508.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909775 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -138.449 Base-Backbone interact. energy: 0.135 local terms energy: -188.423238 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.732 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -237.368898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.368898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.368898 (E_RNA) where: Base-Base interactions energy: -91.117 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.099 local terms energy: -146.152602 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -248.035503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.035503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.035503 (E_RNA) where: Base-Base interactions energy: -86.822 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.702 local terms energy: -160.511656 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: 2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -211.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.432723 (E_RNA) where: Base-Base interactions energy: -73.042 where: short stacking energy: -71.561 Base-Backbone interact. energy: 3.333 local terms energy: -141.723828 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -875.374158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.374158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.374158 (E_RNA) where: Base-Base interactions energy: -606.001 where: short stacking energy: -263.738 Base-Backbone interact. energy: -0.427 local terms energy: -268.945896 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -77.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -789.499053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.499053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.499053 (E_RNA) where: Base-Base interactions energy: -549.936 where: short stacking energy: -229.525 Base-Backbone interact. energy: -0.818 local terms energy: -238.744953 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -703.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.761652 (E_RNA) where: Base-Base interactions energy: -472.820 where: short stacking energy: -205.032 Base-Backbone interact. energy: 0.469 local terms energy: -231.410831 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -644.620723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.620723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.620723 (E_RNA) where: Base-Base interactions energy: -444.592 where: short stacking energy: -181.657 Base-Backbone interact. energy: -1.397 local terms energy: -198.631954 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -627.514393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.514393 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -184.692 Base-Backbone interact. energy: -0.777 local terms energy: -229.473344 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -583.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.018973 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -168.603 Base-Backbone interact. energy: -1.001 local terms energy: -185.802765 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -549.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.918713 (E_RNA) where: Base-Base interactions energy: -342.298 where: short stacking energy: -170.744 Base-Backbone interact. energy: 1.014 local terms energy: -208.634691 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -269.753236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.753236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.753236 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -90.661 Base-Backbone interact. energy: -1.790 local terms energy: -133.320708 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -212.047818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.047818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.047818 (E_RNA) where: Base-Base interactions energy: -78.272 where: short stacking energy: -58.836 Base-Backbone interact. energy: -1.232 local terms energy: -132.543871 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: 8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -221.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.543222 (E_RNA) where: Base-Base interactions energy: -92.428 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.256 local terms energy: -128.858971 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: 5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -866.410127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.410127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.410127 (E_RNA) where: Base-Base interactions energy: -600.982 where: short stacking energy: -265.663 Base-Backbone interact. energy: -2.411 local terms energy: -263.017364 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -74.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -801.430907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.430907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.430907 (E_RNA) where: Base-Base interactions energy: -551.865 where: short stacking energy: -245.911 Base-Backbone interact. energy: -1.473 local terms energy: -248.092540 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -699.403224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.403224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.403224 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -217.973 Base-Backbone interact. energy: -1.592 local terms energy: -227.785778 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -641.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.859781 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -196.711 Base-Backbone interact. energy: -1.956 local terms energy: -203.030721 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -651.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.790968 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -198.445 Base-Backbone interact. energy: -0.900 local terms energy: -212.512289 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -596.261678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.261678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261678 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -178.326 Base-Backbone interact. energy: 1.310 local terms energy: -204.265923 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -488.692051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.692051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.692051 (E_RNA) where: Base-Base interactions energy: -319.668 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.021 local terms energy: -169.003567 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -243.634976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.634976 (E_RNA) where: Base-Base interactions energy: -100.198 where: short stacking energy: -79.018 Base-Backbone interact. energy: 0.325 local terms energy: -143.762358 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -240.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.977788 (E_RNA) where: Base-Base interactions energy: -99.459 where: short stacking energy: -66.564 Base-Backbone interact. energy: 3.601 local terms energy: -145.119322 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -229.563391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.563391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.563391 (E_RNA) where: Base-Base interactions energy: -92.743 where: short stacking energy: -60.623 Base-Backbone interact. energy: -1.015 local terms energy: -135.805583 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -864.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.365539 (E_RNA) where: Base-Base interactions energy: -590.893 where: short stacking energy: -258.449 Base-Backbone interact. energy: -2.052 local terms energy: -271.420610 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -804.728772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.728772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.728772 (E_RNA) where: Base-Base interactions energy: -566.059 where: short stacking energy: -246.614 Base-Backbone interact. energy: 4.693 local terms energy: -243.362232 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -69.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -688.805268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.805268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.805268 (E_RNA) where: Base-Base interactions energy: -458.862 where: short stacking energy: -214.225 Base-Backbone interact. energy: -1.073 local terms energy: -228.870553 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -698.139015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.139015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.139015 (E_RNA) where: Base-Base interactions energy: -461.878 where: short stacking energy: -198.567 Base-Backbone interact. energy: -2.806 local terms energy: -233.454290 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -56.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -630.028653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.028653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.028653 (E_RNA) where: Base-Base interactions energy: -424.088 where: short stacking energy: -184.969 Base-Backbone interact. energy: -0.847 local terms energy: -205.093765 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -579.344770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.344770 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -172.221 Base-Backbone interact. energy: 2.679 local terms energy: -205.562239 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -471.666103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.666103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.666103 (E_RNA) where: Base-Base interactions energy: -279.849 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.903 local terms energy: -190.913338 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -249.651662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.651662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.651662 (E_RNA) where: Base-Base interactions energy: -97.827 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.361 local terms energy: -151.463429 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -231.788629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.788629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.788629 (E_RNA) where: Base-Base interactions energy: -92.725 where: short stacking energy: -78.848 Base-Backbone interact. energy: 1.257 local terms energy: -140.321110 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -199.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609469 (E_RNA) where: Base-Base interactions energy: -60.387 where: short stacking energy: -54.040 Base-Backbone interact. energy: -0.979 local terms energy: -138.243455 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: 4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -863.809548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.809548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.809548 (E_RNA) where: Base-Base interactions energy: -608.105 where: short stacking energy: -265.621 Base-Backbone interact. energy: -0.361 local terms energy: -255.343351 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -807.566928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.566928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.566928 (E_RNA) where: Base-Base interactions energy: -553.191 where: short stacking energy: -235.856 Base-Backbone interact. energy: -1.222 local terms energy: -253.154117 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -48.343 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -730.003867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.003867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.003867 (E_RNA) where: Base-Base interactions energy: -502.344 where: short stacking energy: -225.991 Base-Backbone interact. energy: -1.020 local terms energy: -226.640579 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -62.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -681.012866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.012866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.012866 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -206.240 Base-Backbone interact. energy: 0.223 local terms energy: -234.791281 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -580.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351343 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -178.081 Base-Backbone interact. energy: -1.405 local terms energy: -207.733036 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -580.993034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993034 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -168.450 Base-Backbone interact. energy: 1.461 local terms energy: -186.858472 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -454.917157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.917157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.917157 (E_RNA) where: Base-Base interactions energy: -271.377 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.023 local terms energy: -183.516553 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -219.798931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.798931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798931 (E_RNA) where: Base-Base interactions energy: -80.042 where: short stacking energy: -68.196 Base-Backbone interact. energy: 0.324 local terms energy: -140.080309 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -235.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.489043 (E_RNA) where: Base-Base interactions energy: -84.958 where: short stacking energy: -67.644 Base-Backbone interact. energy: 0.302 local terms energy: -150.832603 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -205.145184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.145184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.145184 (E_RNA) where: Base-Base interactions energy: -91.799 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.900 local terms energy: -112.445681 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: 10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -880.044002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.044002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.044002 (E_RNA) where: Base-Base interactions energy: -610.070 where: short stacking energy: -267.524 Base-Backbone interact. energy: -0.559 local terms energy: -269.414664 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -792.190608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.190608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.190608 (E_RNA) where: Base-Base interactions energy: -534.532 where: short stacking energy: -229.252 Base-Backbone interact. energy: -1.308 local terms energy: -256.350875 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -735.929858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.929858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.929858 (E_RNA) where: Base-Base interactions energy: -489.129 where: short stacking energy: -219.409 Base-Backbone interact. energy: 1.175 local terms energy: -247.975825 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -653.471169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.471169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.471169 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -190.448 Base-Backbone interact. energy: -1.428 local terms energy: -214.895781 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -599.126663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126663 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -178.075 Base-Backbone interact. energy: -0.772 local terms energy: -230.077092 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -45.851 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -480.936520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.936520 (E_RNA) where: Base-Base interactions energy: -265.420 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.992 local terms energy: -214.524544 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -574.126103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.126103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126103 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.974 local terms energy: -205.259145 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -227.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.572491 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -68.241 Base-Backbone interact. energy: -0.741 local terms energy: -154.943721 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -206.939848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.939848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.939848 (E_RNA) where: Base-Base interactions energy: -72.274 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.859 local terms energy: -133.806489 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -193.701893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.701893 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -59.536 Base-Backbone interact. energy: -1.632 local terms energy: -129.927501 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -889.166938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.166938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.166938 (E_RNA) where: Base-Base interactions energy: -615.896 where: short stacking energy: -278.832 Base-Backbone interact. energy: -0.994 local terms energy: -272.276666 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -80.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -778.852898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.852898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852898 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -235.920 Base-Backbone interact. energy: 0.037 local terms energy: -241.377259 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -746.261055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.261055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.261055 (E_RNA) where: Base-Base interactions energy: -500.618 where: short stacking energy: -204.984 Base-Backbone interact. energy: -0.605 local terms energy: -245.038874 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -663.737072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.737072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.737072 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -205.312 Base-Backbone interact. energy: -0.817 local terms energy: -219.524994 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -597.236220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236220 (E_RNA) where: Base-Base interactions energy: -391.422 where: short stacking energy: -186.842 Base-Backbone interact. energy: -0.375 local terms energy: -205.438801 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -473.466311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.466311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466311 (E_RNA) where: Base-Base interactions energy: -290.477 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.743 local terms energy: -182.246521 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -594.039903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.039903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039903 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -174.195 Base-Backbone interact. energy: -2.376 local terms energy: -191.641277 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -260.111478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.111478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.111478 (E_RNA) where: Base-Base interactions energy: -106.389 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.370 local terms energy: -153.351832 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -197.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.523550 (E_RNA) where: Base-Base interactions energy: -61.027 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.584 local terms energy: -135.913083 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: 10.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -203.763950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.763950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.763950 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.140 local terms energy: -115.410223 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -873.628045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.628045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.628045 (E_RNA) where: Base-Base interactions energy: -600.973 where: short stacking energy: -263.745 Base-Backbone interact. energy: -0.020 local terms energy: -272.634194 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -82.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -751.549774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.549774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.549774 (E_RNA) where: Base-Base interactions energy: -501.986 where: short stacking energy: -225.098 Base-Backbone interact. energy: -0.561 local terms energy: -249.002500 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -788.126434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.126434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.126434 (E_RNA) where: Base-Base interactions energy: -551.467 where: short stacking energy: -216.031 Base-Backbone interact. energy: -1.030 local terms energy: -235.628784 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -663.972439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.972439 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -209.326 Base-Backbone interact. energy: -0.010 local terms energy: -215.850760 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -55.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -614.593164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.593164 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -194.823 Base-Backbone interact. energy: -0.967 local terms energy: -220.580711 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -568.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.140114 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -175.690 Base-Backbone interact. energy: -0.698 local terms energy: -191.628527 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -429.435925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.435925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.435925 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.882 local terms energy: -159.303528 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -258.521850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.521850 (E_RNA) where: Base-Base interactions energy: -95.888 where: short stacking energy: -67.780 Base-Backbone interact. energy: -2.005 local terms energy: -160.628046 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -209.537287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.537287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.537287 (E_RNA) where: Base-Base interactions energy: -81.640 where: short stacking energy: -70.785 Base-Backbone interact. energy: -1.343 local terms energy: -126.553856 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -194.735494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.735494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.735494 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -58.215 Base-Backbone interact. energy: 1.747 local terms energy: -122.672128 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -1.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -869.598775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.598775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.598775 (E_RNA) where: Base-Base interactions energy: -602.958 where: short stacking energy: -256.926 Base-Backbone interact. energy: -0.955 local terms energy: -265.685670 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -84.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -753.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.226348 (E_RNA) where: Base-Base interactions energy: -522.392 where: short stacking energy: -221.171 Base-Backbone interact. energy: -0.220 local terms energy: -230.614789 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -798.308356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.308356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.308356 (E_RNA) where: Base-Base interactions energy: -555.003 where: short stacking energy: -239.163 Base-Backbone interact. energy: 0.776 local terms energy: -244.082139 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -668.252366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.252366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.252366 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -209.232 Base-Backbone interact. energy: -0.424 local terms energy: -231.187823 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -59.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -606.141529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.141529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141529 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -187.504 Base-Backbone interact. energy: -1.343 local terms energy: -217.165612 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -553.342755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.342755 (E_RNA) where: Base-Base interactions energy: -364.649 where: short stacking energy: -183.454 Base-Backbone interact. energy: 1.953 local terms energy: -190.645892 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -403.400581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.400581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.400581 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -131.496 Base-Backbone interact. energy: -0.716 local terms energy: -166.402494 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -345.185712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.185712 (E_RNA) where: Base-Base interactions energy: -188.287 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.097 local terms energy: -156.801958 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -212.911256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.911256 (E_RNA) where: Base-Base interactions energy: -70.688 where: short stacking energy: -50.923 Base-Backbone interact. energy: -2.383 local terms energy: -139.840597 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -205.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.370518 (E_RNA) where: Base-Base interactions energy: -81.215 where: short stacking energy: -70.981 Base-Backbone interact. energy: 1.652 local terms energy: -125.807324 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: 11.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -865.013362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.013362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.013362 (E_RNA) where: Base-Base interactions energy: -592.888 where: short stacking energy: -262.874 Base-Backbone interact. energy: -0.767 local terms energy: -271.358866 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -799.162964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.162964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.162964 (E_RNA) where: Base-Base interactions energy: -562.447 where: short stacking energy: -236.559 Base-Backbone interact. energy: -0.724 local terms energy: -235.992438 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -759.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.232262 (E_RNA) where: Base-Base interactions energy: -514.698 where: short stacking energy: -216.555 Base-Backbone interact. energy: -2.737 local terms energy: -241.797598 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -70.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -672.160262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.160262 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -211.267 Base-Backbone interact. energy: -1.564 local terms energy: -228.900824 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -584.278738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278738 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -180.289 Base-Backbone interact. energy: -0.657 local terms energy: -202.767256 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -537.031313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031313 (E_RNA) where: Base-Base interactions energy: -345.005 where: short stacking energy: -148.804 Base-Backbone interact. energy: -1.092 local terms energy: -190.934070 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -452.492512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.492512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.492512 (E_RNA) where: Base-Base interactions energy: -262.852 where: short stacking energy: -134.980 Base-Backbone interact. energy: -0.669 local terms energy: -188.971743 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -333.384572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.384572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.384572 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -95.206 Base-Backbone interact. energy: 0.993 local terms energy: -151.643561 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -229.812675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.812675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.812675 (E_RNA) where: Base-Base interactions energy: -89.729 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.382 local terms energy: -139.701530 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -207.445287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.445287 (E_RNA) where: Base-Base interactions energy: -84.390 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.006 local terms energy: -123.049183 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -872.997191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.997191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.997191 (E_RNA) where: Base-Base interactions energy: -602.412 where: short stacking energy: -265.555 Base-Backbone interact. energy: -0.666 local terms energy: -269.919032 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -58.788 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -83.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -800.357088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.357088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.357088 (E_RNA) where: Base-Base interactions energy: -566.229 where: short stacking energy: -242.243 Base-Backbone interact. energy: -1.717 local terms energy: -232.411094 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -788.267485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.267485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.267485 (E_RNA) where: Base-Base interactions energy: -547.738 where: short stacking energy: -218.341 Base-Backbone interact. energy: -1.156 local terms energy: -239.373897 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -685.711105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.711105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.711105 (E_RNA) where: Base-Base interactions energy: -463.952 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.827 local terms energy: -220.931845 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -603.017864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.017864 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -178.561 Base-Backbone interact. energy: -1.116 local terms energy: -203.363121 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -498.402373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.402373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402373 (E_RNA) where: Base-Base interactions energy: -333.272 where: short stacking energy: -128.636 Base-Backbone interact. energy: 1.059 local terms energy: -166.189836 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -436.873155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.873155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.873155 (E_RNA) where: Base-Base interactions energy: -265.639 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.871 local terms energy: -170.362656 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -335.286692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.286692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.286692 (E_RNA) where: Base-Base interactions energy: -171.601 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.228 local terms energy: -163.457809 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -221.256508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.256508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.256508 (E_RNA) where: Base-Base interactions energy: -75.290 where: short stacking energy: -63.609 Base-Backbone interact. energy: 0.227 local terms energy: -146.193983 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: 5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -200.779655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.779655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.779655 (E_RNA) where: Base-Base interactions energy: -59.072 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.622 local terms energy: -141.085959 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -870.073382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.073382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.073382 (E_RNA) where: Base-Base interactions energy: -598.906 where: short stacking energy: -268.263 Base-Backbone interact. energy: -1.229 local terms energy: -269.938958 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -812.984198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.984198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.984198 (E_RNA) where: Base-Base interactions energy: -562.167 where: short stacking energy: -240.898 Base-Backbone interact. energy: 2.098 local terms energy: -252.914821 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -790.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.014479 (E_RNA) where: Base-Base interactions energy: -535.010 where: short stacking energy: -231.504 Base-Backbone interact. energy: -2.426 local terms energy: -252.578489 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -66.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -670.754546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.754546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.754546 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -202.714 Base-Backbone interact. energy: 1.169 local terms energy: -230.080299 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -592.557926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557926 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -174.902 Base-Backbone interact. energy: -0.184 local terms energy: -211.249948 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -543.691990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691990 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -165.150 Base-Backbone interact. energy: -1.172 local terms energy: -177.815883 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -440.382399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.382399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.382399 (E_RNA) where: Base-Base interactions energy: -257.371 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.984 local terms energy: -182.027366 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -342.598761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.598761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.598761 (E_RNA) where: Base-Base interactions energy: -188.996 where: short stacking energy: -83.548 Base-Backbone interact. energy: -1.030 local terms energy: -152.573008 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -212.593457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.593457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.593457 (E_RNA) where: Base-Base interactions energy: -82.360 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.937 local terms energy: -129.296325 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.446589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.446589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.446589 (E_RNA) where: Base-Base interactions energy: -68.393 where: short stacking energy: -61.413 Base-Backbone interact. energy: 0.416 local terms energy: -143.469260 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: 5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -834.051391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.051391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.051391 (E_RNA) where: Base-Base interactions energy: -575.639 where: short stacking energy: -246.164 Base-Backbone interact. energy: -0.814 local terms energy: -257.598921 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -863.707868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.707868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.707868 (E_RNA) where: Base-Base interactions energy: -591.417 where: short stacking energy: -254.381 Base-Backbone interact. energy: -0.647 local terms energy: -271.644216 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -774.255518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.255518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.255518 (E_RNA) where: Base-Base interactions energy: -538.790 where: short stacking energy: -230.035 Base-Backbone interact. energy: 0.327 local terms energy: -235.792584 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -661.419840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.419840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.419840 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -215.605 Base-Backbone interact. energy: -0.410 local terms energy: -223.977310 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -64.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -615.789360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789360 (E_RNA) where: Base-Base interactions energy: -397.207 where: short stacking energy: -176.449 Base-Backbone interact. energy: -1.117 local terms energy: -217.466092 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -556.049072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049072 (E_RNA) where: Base-Base interactions energy: -361.966 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.517 local terms energy: -193.566405 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -434.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765768 (E_RNA) where: Base-Base interactions energy: -238.935 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.907 local terms energy: -194.923394 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -369.891937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.891937 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.330 local terms energy: -166.292857 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -211.407253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.407253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.407253 (E_RNA) where: Base-Base interactions energy: -77.700 where: short stacking energy: -71.001 Base-Backbone interact. energy: 7.183 local terms energy: -140.889891 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -208.000134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000134 (E_RNA) where: Base-Base interactions energy: -92.043 where: short stacking energy: -70.370 Base-Backbone interact. energy: 1.243 local terms energy: -117.199976 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -817.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.924228 (E_RNA) where: Base-Base interactions energy: -571.364 where: short stacking energy: -242.025 Base-Backbone interact. energy: -1.314 local terms energy: -245.246364 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -862.756267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.756267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.756267 (E_RNA) where: Base-Base interactions energy: -595.558 where: short stacking energy: -259.130 Base-Backbone interact. energy: -1.970 local terms energy: -265.228205 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -796.991008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.991008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.991008 (E_RNA) where: Base-Base interactions energy: -552.826 where: short stacking energy: -217.826 Base-Backbone interact. energy: 3.225 local terms energy: -247.390645 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -68.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -676.781966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.781966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.781966 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -200.106 Base-Backbone interact. energy: -2.594 local terms energy: -238.463976 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -607.945097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.945097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945097 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -172.709 Base-Backbone interact. energy: -1.923 local terms energy: -211.393714 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -544.492055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492055 (E_RNA) where: Base-Base interactions energy: -356.345 where: short stacking energy: -151.952 Base-Backbone interact. energy: -1.253 local terms energy: -186.893606 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -437.764895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.764895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.764895 (E_RNA) where: Base-Base interactions energy: -256.545 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.502 local terms energy: -180.717407 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -436.163793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.163793 (E_RNA) where: Base-Base interactions energy: -246.136 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.449 local terms energy: -189.579413 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -233.077067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.077067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.077067 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -82.293 Base-Backbone interact. energy: -0.570 local terms energy: -147.262988 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -192.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.820496 (E_RNA) where: Base-Base interactions energy: -68.054 where: short stacking energy: -56.412 Base-Backbone interact. energy: -0.613 local terms energy: -124.152716 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -878.110401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.110401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.110401 (E_RNA) where: Base-Base interactions energy: -602.184 where: short stacking energy: -268.780 Base-Backbone interact. energy: -2.209 local terms energy: -273.717076 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -85.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -820.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.724618 (E_RNA) where: Base-Base interactions energy: -567.931 where: short stacking energy: -238.510 Base-Backbone interact. energy: 1.969 local terms energy: -254.762606 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -797.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.085182 (E_RNA) where: Base-Base interactions energy: -551.055 where: short stacking energy: -233.916 Base-Backbone interact. energy: -0.814 local terms energy: -245.216622 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -656.844290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.844290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.844290 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -200.263 Base-Backbone interact. energy: -1.834 local terms energy: -232.605056 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -618.046353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.046353 (E_RNA) where: Base-Base interactions energy: -409.476 where: short stacking energy: -185.194 Base-Backbone interact. energy: -1.496 local terms energy: -207.074353 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -552.845755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.845755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845755 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -170.163 Base-Backbone interact. energy: -1.078 local terms energy: -180.445466 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -424.802471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.802471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.802471 (E_RNA) where: Base-Base interactions energy: -251.227 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.756 local terms energy: -172.819852 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -427.299282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.299282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.299282 (E_RNA) where: Base-Base interactions energy: -236.535 where: short stacking energy: -105.632 Base-Backbone interact. energy: -0.331 local terms energy: -190.432699 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -223.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.342053 (E_RNA) where: Base-Base interactions energy: -84.782 where: short stacking energy: -71.431 Base-Backbone interact. energy: 0.369 local terms energy: -138.929085 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -199.345395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.345395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.345395 (E_RNA) where: Base-Base interactions energy: -76.693 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.717 local terms energy: -121.934660 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -876.324912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.324912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.324912 (E_RNA) where: Base-Base interactions energy: -599.404 where: short stacking energy: -258.385 Base-Backbone interact. energy: -2.443 local terms energy: -274.477957 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -83.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -828.888945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.888945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.888945 (E_RNA) where: Base-Base interactions energy: -576.967 where: short stacking energy: -230.015 Base-Backbone interact. energy: -1.165 local terms energy: -250.757027 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -793.115212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.115212 (E_RNA) where: Base-Base interactions energy: -535.549 where: short stacking energy: -239.995 Base-Backbone interact. energy: -1.478 local terms energy: -256.088963 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -75.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -676.473408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.473408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.473408 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -208.891 Base-Backbone interact. energy: 0.955 local terms energy: -241.520643 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -618.250395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.250395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.250395 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -197.973 Base-Backbone interact. energy: -1.648 local terms energy: -202.000894 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -544.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185283 (E_RNA) where: Base-Base interactions energy: -354.126 where: short stacking energy: -167.337 Base-Backbone interact. energy: 8.236 local terms energy: -198.294670 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -468.043243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.043243 (E_RNA) where: Base-Base interactions energy: -263.301 where: short stacking energy: -128.020 Base-Backbone interact. energy: -1.040 local terms energy: -203.703074 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -421.081876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.081876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.081876 (E_RNA) where: Base-Base interactions energy: -265.629 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.229 local terms energy: -155.224186 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -212.623009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.623009 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.249 local terms energy: -133.003433 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -191.779851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.779851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.779851 (E_RNA) where: Base-Base interactions energy: -62.244 where: short stacking energy: -54.627 Base-Backbone interact. energy: 0.745 local terms energy: -130.281134 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: 10.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -876.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.451700 (E_RNA) where: Base-Base interactions energy: -598.259 where: short stacking energy: -266.178 Base-Backbone interact. energy: -2.361 local terms energy: -275.831742 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -84.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -833.285973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.285973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.285973 (E_RNA) where: Base-Base interactions energy: -579.726 where: short stacking energy: -248.737 Base-Backbone interact. energy: -0.523 local terms energy: -253.036954 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -776.101647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.101647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.101647 (E_RNA) where: Base-Base interactions energy: -532.944 where: short stacking energy: -220.944 Base-Backbone interact. energy: -1.198 local terms energy: -241.959190 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -679.337424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.337424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.337424 (E_RNA) where: Base-Base interactions energy: -454.199 where: short stacking energy: -200.956 Base-Backbone interact. energy: -0.486 local terms energy: -224.653314 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -585.669999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669999 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -178.821 Base-Backbone interact. energy: -1.945 local terms energy: -201.160543 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -603.079777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.079777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.079777 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -182.106 Base-Backbone interact. energy: -2.032 local terms energy: -191.269971 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -530.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155629 (E_RNA) where: Base-Base interactions energy: -352.820 where: short stacking energy: -164.927 Base-Backbone interact. energy: -3.414 local terms energy: -173.921825 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -415.694289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.694289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.694289 (E_RNA) where: Base-Base interactions energy: -237.737 where: short stacking energy: -119.158 Base-Backbone interact. energy: -1.007 local terms energy: -176.950504 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -217.865618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.865618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.865618 (E_RNA) where: Base-Base interactions energy: -73.582 where: short stacking energy: -63.067 Base-Backbone interact. energy: -0.529 local terms energy: -143.754059 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -214.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945675 (E_RNA) where: Base-Base interactions energy: -96.482 where: short stacking energy: -60.213 Base-Backbone interact. energy: -2.375 local terms energy: -116.089060 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: 5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -883.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.232891 (E_RNA) where: Base-Base interactions energy: -614.691 where: short stacking energy: -274.805 Base-Backbone interact. energy: -0.018 local terms energy: -268.523752 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -849.272545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.272545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.272545 (E_RNA) where: Base-Base interactions energy: -585.698 where: short stacking energy: -245.262 Base-Backbone interact. energy: -0.063 local terms energy: -263.511323 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -781.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.142461 (E_RNA) where: Base-Base interactions energy: -549.129 where: short stacking energy: -233.424 Base-Backbone interact. energy: -0.687 local terms energy: -231.326887 where: bonds (distance) C4'-P energy: -49.196 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -657.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.769296 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -204.651 Base-Backbone interact. energy: -1.194 local terms energy: -229.230627 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -588.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652200 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -178.920 Base-Backbone interact. energy: -1.265 local terms energy: -207.047308 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.097742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.097742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.097742 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -166.768 Base-Backbone interact. energy: -2.122 local terms energy: -188.573859 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -562.197690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197690 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.231 local terms energy: -178.439904 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -405.420326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.420326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.420326 (E_RNA) where: Base-Base interactions energy: -236.363 where: short stacking energy: -122.882 Base-Backbone interact. energy: -1.277 local terms energy: -167.779634 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -215.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263925 (E_RNA) where: Base-Base interactions energy: -81.588 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.532 local terms energy: -133.143822 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -193.282047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.282047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.282047 (E_RNA) where: Base-Base interactions energy: -74.805 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.490 local terms energy: -117.986739 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -878.918379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.918379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.918379 (E_RNA) where: Base-Base interactions energy: -594.022 where: short stacking energy: -261.536 Base-Backbone interact. energy: -1.594 local terms energy: -283.303134 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -840.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.462699 (E_RNA) where: Base-Base interactions energy: -598.654 where: short stacking energy: -250.392 Base-Backbone interact. energy: -0.572 local terms energy: -241.236134 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -798.516069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.516069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.516069 (E_RNA) where: Base-Base interactions energy: -554.208 where: short stacking energy: -244.282 Base-Backbone interact. energy: 0.741 local terms energy: -245.049105 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -70.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -650.549320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.549320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.549320 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -199.500 Base-Backbone interact. energy: -1.547 local terms energy: -209.810582 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -581.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131098 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.104 local terms energy: -185.494054 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -602.303650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.303650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303650 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -175.608 Base-Backbone interact. energy: 1.465 local terms energy: -213.020681 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -529.959910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.959910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959910 (E_RNA) where: Base-Base interactions energy: -350.476 where: short stacking energy: -138.910 Base-Backbone interact. energy: 3.566 local terms energy: -183.050111 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -408.846152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.846152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.846152 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.246 local terms energy: -176.022215 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -44.851 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -231.380793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380793 (E_RNA) where: Base-Base interactions energy: -84.629 where: short stacking energy: -72.803 Base-Backbone interact. energy: -1.244 local terms energy: -145.507073 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -199.999051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.999051 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -44.264 Base-Backbone interact. energy: -0.966 local terms energy: -132.674482 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: 5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -883.055481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.055481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.055481 (E_RNA) where: Base-Base interactions energy: -598.422 where: short stacking energy: -263.093 Base-Backbone interact. energy: -2.799 local terms energy: -281.834496 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -83.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -837.664391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.664391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.664391 (E_RNA) where: Base-Base interactions energy: -562.879 where: short stacking energy: -248.419 Base-Backbone interact. energy: -0.551 local terms energy: -274.234086 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -765.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.645576 (E_RNA) where: Base-Base interactions energy: -523.219 where: short stacking energy: -221.464 Base-Backbone interact. energy: -0.718 local terms energy: -241.708613 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -648.225944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.225944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.225944 (E_RNA) where: Base-Base interactions energy: -423.484 where: short stacking energy: -185.263 Base-Backbone interact. energy: -2.183 local terms energy: -222.558516 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -613.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108712 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -165.839 Base-Backbone interact. energy: -1.601 local terms energy: -210.001476 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -603.939268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939268 (E_RNA) where: Base-Base interactions energy: -394.062 where: short stacking energy: -177.635 Base-Backbone interact. energy: -0.522 local terms energy: -209.355893 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -551.167801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.167801 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -164.903 Base-Backbone interact. energy: -1.282 local terms energy: -190.956711 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -421.990591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.990591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.990591 (E_RNA) where: Base-Base interactions energy: -241.025 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.351 local terms energy: -180.613842 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -230.022760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.022760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.022760 (E_RNA) where: Base-Base interactions energy: -88.972 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.706 local terms energy: -140.344569 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: 4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -212.302711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.302711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302711 (E_RNA) where: Base-Base interactions energy: -91.223 where: short stacking energy: -59.876 Base-Backbone interact. energy: 0.589 local terms energy: -121.668302 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: 13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -846.075097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.075097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.075097 (E_RNA) where: Base-Base interactions energy: -579.451 where: short stacking energy: -253.843 Base-Backbone interact. energy: -1.793 local terms energy: -264.830277 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -846.392397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.392397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.392397 (E_RNA) where: Base-Base interactions energy: -579.502 where: short stacking energy: -261.470 Base-Backbone interact. energy: -0.795 local terms energy: -266.095065 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -778.372279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.372279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.372279 (E_RNA) where: Base-Base interactions energy: -540.126 where: short stacking energy: -235.635 Base-Backbone interact. energy: -0.853 local terms energy: -237.393030 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -662.283765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.283765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.283765 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -196.489 Base-Backbone interact. energy: -1.511 local terms energy: -235.057430 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -639.487832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.487832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.487832 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -189.981 Base-Backbone interact. energy: -1.476 local terms energy: -209.297813 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -54.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -563.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602192 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.915 local terms energy: -202.608505 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -573.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343123 (E_RNA) where: Base-Base interactions energy: -383.279 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.200 local terms energy: -189.863778 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -410.017567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.017567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.017567 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -127.995 Base-Backbone interact. energy: 3.512 local terms energy: -167.845395 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -219.344985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.344985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.344985 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -64.484 Base-Backbone interact. energy: 5.411 local terms energy: -127.807545 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -221.992748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.992748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.992748 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -60.784 Base-Backbone interact. energy: -1.367 local terms energy: -139.689255 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: 0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -851.670933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.670933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.670933 (E_RNA) where: Base-Base interactions energy: -576.454 where: short stacking energy: -246.979 Base-Backbone interact. energy: -1.659 local terms energy: -273.558493 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -39.023 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -788.084732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.084732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.084732 (E_RNA) where: Base-Base interactions energy: -537.299 where: short stacking energy: -229.336 Base-Backbone interact. energy: -1.191 local terms energy: -249.595305 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -840.670028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.670028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.670028 (E_RNA) where: Base-Base interactions energy: -591.505 where: short stacking energy: -263.109 Base-Backbone interact. energy: -1.689 local terms energy: -247.476076 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -82.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -659.625515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.625515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.625515 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -184.446 Base-Backbone interact. energy: -1.712 local terms energy: -227.751657 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -57.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -661.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.181019 (E_RNA) where: Base-Base interactions energy: -460.247 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.505 local terms energy: -200.429624 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -577.873947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873947 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -156.793 Base-Backbone interact. energy: 4.397 local terms energy: -203.428371 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -538.541025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541025 (E_RNA) where: Base-Base interactions energy: -347.623 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.044 local terms energy: -190.873832 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -429.191321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.191321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.191321 (E_RNA) where: Base-Base interactions energy: -241.974 where: short stacking energy: -124.216 Base-Backbone interact. energy: -1.261 local terms energy: -185.956107 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -202.931915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.931915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.931915 (E_RNA) where: Base-Base interactions energy: -75.654 where: short stacking energy: -58.278 Base-Backbone interact. energy: -2.818 local terms energy: -124.460046 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: 2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -198.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.547415 (E_RNA) where: Base-Base interactions energy: -75.189 where: short stacking energy: -59.729 Base-Backbone interact. energy: 2.054 local terms energy: -125.411435 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: 8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -860.524247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.524247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.524247 (E_RNA) where: Base-Base interactions energy: -591.743 where: short stacking energy: -258.864 Base-Backbone interact. energy: -1.546 local terms energy: -267.234995 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -795.778800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.778800 (E_RNA) where: Base-Base interactions energy: -544.915 where: short stacking energy: -236.678 Base-Backbone interact. energy: -1.277 local terms energy: -249.587027 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -841.098900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.098900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.098900 (E_RNA) where: Base-Base interactions energy: -590.898 where: short stacking energy: -254.095 Base-Backbone interact. energy: -0.967 local terms energy: -249.234311 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -668.272532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.272532 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -200.586 Base-Backbone interact. energy: -0.768 local terms energy: -214.768666 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -687.610503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.610503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.610503 (E_RNA) where: Base-Base interactions energy: -473.020 where: short stacking energy: -203.641 Base-Backbone interact. energy: -0.075 local terms energy: -214.515163 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -562.802299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802299 (E_RNA) where: Base-Base interactions energy: -368.220 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.126 local terms energy: -194.456346 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -540.484126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484126 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -149.441 Base-Backbone interact. energy: 2.608 local terms energy: -191.854558 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -421.680988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.680988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.680988 (E_RNA) where: Base-Base interactions energy: -249.465 where: short stacking energy: -123.538 Base-Backbone interact. energy: 0.408 local terms energy: -172.623482 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -211.147117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.147117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.147117 (E_RNA) where: Base-Base interactions energy: -75.246 where: short stacking energy: -58.749 Base-Backbone interact. energy: 0.413 local terms energy: -136.314424 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -211.863141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863141 (E_RNA) where: Base-Base interactions energy: -84.899 where: short stacking energy: -72.774 Base-Backbone interact. energy: -0.679 local terms energy: -126.286092 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -863.887070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.887070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.887070 (E_RNA) where: Base-Base interactions energy: -585.076 where: short stacking energy: -258.773 Base-Backbone interact. energy: -0.967 local terms energy: -277.844096 where: bonds (distance) C4'-P energy: -54.770 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -845.265205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.265205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.265205 (E_RNA) where: Base-Base interactions energy: -591.921 where: short stacking energy: -252.308 Base-Backbone interact. energy: -0.129 local terms energy: -253.215249 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -75.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -780.526209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.526209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.526209 (E_RNA) where: Base-Base interactions energy: -523.844 where: short stacking energy: -226.766 Base-Backbone interact. energy: -1.756 local terms energy: -254.925371 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -710.592658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.592658 (E_RNA) where: Base-Base interactions energy: -494.100 where: short stacking energy: -214.501 Base-Backbone interact. energy: -1.026 local terms energy: -215.465810 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -643.684403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.684403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.684403 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -201.936 Base-Backbone interact. energy: -0.882 local terms energy: -212.563928 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -56.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -566.336994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336994 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -169.111 Base-Backbone interact. energy: -2.531 local terms energy: -199.067687 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -535.311735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311735 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -157.292 Base-Backbone interact. energy: 2.650 local terms energy: -182.391480 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -421.569144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.569144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.569144 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.795 local terms energy: -151.035296 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -235.639824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.639824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.639824 (E_RNA) where: Base-Base interactions energy: -85.510 where: short stacking energy: -80.491 Base-Backbone interact. energy: 2.088 local terms energy: -152.217694 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -182.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.591226 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -42.526 Base-Backbone interact. energy: 0.502 local terms energy: -114.655143 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: 11.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -870.143622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.143622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.143622 (E_RNA) where: Base-Base interactions energy: -603.113 where: short stacking energy: -262.862 Base-Backbone interact. energy: -2.202 local terms energy: -264.828730 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -80.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -844.170299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.170299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.170299 (E_RNA) where: Base-Base interactions energy: -574.644 where: short stacking energy: -247.229 Base-Backbone interact. energy: -1.564 local terms energy: -267.963032 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -777.971739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.971739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.971739 (E_RNA) where: Base-Base interactions energy: -530.964 where: short stacking energy: -232.299 Base-Backbone interact. energy: -1.754 local terms energy: -245.253936 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -66.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -737.792491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.792491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.792491 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -214.542 Base-Backbone interact. energy: -0.182 local terms energy: -229.712023 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -600.525847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525847 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.242 local terms energy: -222.772772 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -538.731618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731618 (E_RNA) where: Base-Base interactions energy: -340.833 where: short stacking energy: -155.698 Base-Backbone interact. energy: 1.200 local terms energy: -199.098877 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -538.801311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.801311 (E_RNA) where: Base-Base interactions energy: -359.841 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.232 local terms energy: -178.728103 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -449.350745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.350745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.350745 (E_RNA) where: Base-Base interactions energy: -255.644 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.301 local terms energy: -193.405764 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -210.511799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511799 (E_RNA) where: Base-Base interactions energy: -71.542 where: short stacking energy: -66.123 Base-Backbone interact. energy: -1.937 local terms energy: -137.032937 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -242.654535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.654535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.654535 (E_RNA) where: Base-Base interactions energy: -100.008 where: short stacking energy: -88.770 Base-Backbone interact. energy: -1.123 local terms energy: -141.523557 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -866.566214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.566214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.566214 (E_RNA) where: Base-Base interactions energy: -608.227 where: short stacking energy: -269.385 Base-Backbone interact. energy: -0.308 local terms energy: -258.032088 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -831.618266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.618266 (E_RNA) where: Base-Base interactions energy: -570.853 where: short stacking energy: -247.740 Base-Backbone interact. energy: -0.584 local terms energy: -260.180743 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -75.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -766.845517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.845517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.845517 (E_RNA) where: Base-Base interactions energy: -534.687 where: short stacking energy: -231.296 Base-Backbone interact. energy: -1.334 local terms energy: -230.824285 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -738.304097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.304097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304097 (E_RNA) where: Base-Base interactions energy: -520.947 where: short stacking energy: -213.725 Base-Backbone interact. energy: -0.859 local terms energy: -216.497314 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -624.687106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.687106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687106 (E_RNA) where: Base-Base interactions energy: -407.990 where: short stacking energy: -196.572 Base-Backbone interact. energy: -1.631 local terms energy: -215.066079 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -594.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344243 (E_RNA) where: Base-Base interactions energy: -402.175 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.857 local terms energy: -191.311617 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -515.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.703993 (E_RNA) where: Base-Base interactions energy: -323.290 where: short stacking energy: -132.762 Base-Backbone interact. energy: -1.039 local terms energy: -191.375317 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -414.274062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.274062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274062 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -126.627 Base-Backbone interact. energy: -1.211 local terms energy: -156.049531 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -219.412085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.412085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.412085 (E_RNA) where: Base-Base interactions energy: -69.887 where: short stacking energy: -55.379 Base-Backbone interact. energy: 0.171 local terms energy: -149.696125 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -200.564794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.564794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.564794 (E_RNA) where: Base-Base interactions energy: -72.166 where: short stacking energy: -66.507 Base-Backbone interact. energy: -0.705 local terms energy: -127.693272 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -871.054812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.054812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.054812 (E_RNA) where: Base-Base interactions energy: -605.970 where: short stacking energy: -266.073 Base-Backbone interact. energy: -0.076 local terms energy: -265.009269 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -80.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -838.132206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.132206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.132206 (E_RNA) where: Base-Base interactions energy: -576.873 where: short stacking energy: -243.554 Base-Backbone interact. energy: -2.531 local terms energy: -258.727420 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -76.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -775.196331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.196331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.196331 (E_RNA) where: Base-Base interactions energy: -530.876 where: short stacking energy: -232.670 Base-Backbone interact. energy: -0.458 local terms energy: -243.862160 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -730.760000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.760000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.760000 (E_RNA) where: Base-Base interactions energy: -498.953 where: short stacking energy: -205.881 Base-Backbone interact. energy: -2.529 local terms energy: -229.278057 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -38.671 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -598.029945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029945 (E_RNA) where: Base-Base interactions energy: -386.476 where: short stacking energy: -190.298 Base-Backbone interact. energy: 2.756 local terms energy: -214.309735 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -604.961605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.961605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961605 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -183.273 Base-Backbone interact. energy: 0.292 local terms energy: -210.223329 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -475.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.530393 (E_RNA) where: Base-Base interactions energy: -302.740 where: short stacking energy: -151.376 Base-Backbone interact. energy: -1.064 local terms energy: -171.726098 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -520.343069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.343069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.343069 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -156.177 Base-Backbone interact. energy: 2.825 local terms energy: -179.394630 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -233.453744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.453744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.453744 (E_RNA) where: Base-Base interactions energy: -113.595 where: short stacking energy: -65.696 Base-Backbone interact. energy: 4.839 local terms energy: -124.697450 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: 4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -221.946351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946351 (E_RNA) where: Base-Base interactions energy: -104.681 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.874 local terms energy: -116.391881 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -858.214284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.214284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.214284 (E_RNA) where: Base-Base interactions energy: -593.014 where: short stacking energy: -255.127 Base-Backbone interact. energy: -0.012 local terms energy: -265.188442 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -79.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -843.446167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.446167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.446167 (E_RNA) where: Base-Base interactions energy: -579.106 where: short stacking energy: -258.880 Base-Backbone interact. energy: -0.508 local terms energy: -263.832390 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -79.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -765.632977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.632977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.632977 (E_RNA) where: Base-Base interactions energy: -523.264 where: short stacking energy: -235.977 Base-Backbone interact. energy: -0.804 local terms energy: -241.565441 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -739.969823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.969823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.969823 (E_RNA) where: Base-Base interactions energy: -517.407 where: short stacking energy: -213.825 Base-Backbone interact. energy: -2.041 local terms energy: -220.521941 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -60.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -600.323923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323923 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.703 local terms energy: -217.860860 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -594.307454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.307454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307454 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -186.385 Base-Backbone interact. energy: -1.121 local terms energy: -192.802659 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -459.998885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.998885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.998885 (E_RNA) where: Base-Base interactions energy: -265.617 where: short stacking energy: -131.548 Base-Backbone interact. energy: -0.985 local terms energy: -193.396680 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -412.970970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.970970 (E_RNA) where: Base-Base interactions energy: -255.404 where: short stacking energy: -116.419 Base-Backbone interact. energy: 5.178 local terms energy: -162.744860 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -209.065605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.065605 (E_RNA) where: Base-Base interactions energy: -74.922 where: short stacking energy: -69.125 Base-Backbone interact. energy: 2.797 local terms energy: -136.940209 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -193.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.892878 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -59.969 Base-Backbone interact. energy: 0.386 local terms energy: -126.347145 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -878.132088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.132088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.132088 (E_RNA) where: Base-Base interactions energy: -609.190 where: short stacking energy: -267.665 Base-Backbone interact. energy: -1.868 local terms energy: -267.073738 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -858.632728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.632728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.632728 (E_RNA) where: Base-Base interactions energy: -595.065 where: short stacking energy: -267.977 Base-Backbone interact. energy: -0.512 local terms energy: -263.055833 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -755.282254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.282254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.282254 (E_RNA) where: Base-Base interactions energy: -529.645 where: short stacking energy: -212.842 Base-Backbone interact. energy: -0.366 local terms energy: -225.270696 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -731.251258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.251258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.251258 (E_RNA) where: Base-Base interactions energy: -496.960 where: short stacking energy: -220.999 Base-Backbone interact. energy: -0.020 local terms energy: -234.271051 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -600.207047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207047 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -188.311 Base-Backbone interact. energy: -1.991 local terms energy: -215.470876 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -53.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -551.542648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542648 (E_RNA) where: Base-Base interactions energy: -342.821 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.808 local terms energy: -207.914343 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -486.767308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.767308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.767308 (E_RNA) where: Base-Base interactions energy: -312.543 where: short stacking energy: -151.854 Base-Backbone interact. energy: -1.625 local terms energy: -172.598798 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -406.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.898489 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -131.945 Base-Backbone interact. energy: 0.206 local terms energy: -140.756375 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -213.065826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.065826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.065826 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.440 local terms energy: -146.309438 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -201.802589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.802589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.802589 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -67.042 Base-Backbone interact. energy: 0.436 local terms energy: -123.818711 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -852.331452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.331452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.331452 (E_RNA) where: Base-Base interactions energy: -589.655 where: short stacking energy: -256.747 Base-Backbone interact. energy: 1.274 local terms energy: -263.950317 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -850.817417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.817417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.817417 (E_RNA) where: Base-Base interactions energy: -578.007 where: short stacking energy: -249.325 Base-Backbone interact. energy: -1.398 local terms energy: -271.412450 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -733.095077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.095077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.095077 (E_RNA) where: Base-Base interactions energy: -513.572 where: short stacking energy: -216.814 Base-Backbone interact. energy: -0.345 local terms energy: -219.178458 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -755.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.685493 (E_RNA) where: Base-Base interactions energy: -522.190 where: short stacking energy: -239.844 Base-Backbone interact. energy: -0.543 local terms energy: -232.952663 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -634.568718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.568718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.568718 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -185.242 Base-Backbone interact. energy: -1.784 local terms energy: -221.311422 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -60.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -537.544582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544582 (E_RNA) where: Base-Base interactions energy: -343.939 where: short stacking energy: -155.975 Base-Backbone interact. energy: -1.532 local terms energy: -192.074046 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -487.951613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.951613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.951613 (E_RNA) where: Base-Base interactions energy: -295.330 where: short stacking energy: -135.637 Base-Backbone interact. energy: 2.726 local terms energy: -195.346977 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -412.524571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.524571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524571 (E_RNA) where: Base-Base interactions energy: -241.316 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.346 local terms energy: -170.862526 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -225.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.563304 (E_RNA) where: Base-Base interactions energy: -98.079 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.788 local terms energy: -126.696329 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -191.442604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.442604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.442604 (E_RNA) where: Base-Base interactions energy: -74.741 where: short stacking energy: -50.283 Base-Backbone interact. energy: 2.249 local terms energy: -118.950501 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: 9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -864.166756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.166756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.166756 (E_RNA) where: Base-Base interactions energy: -592.998 where: short stacking energy: -253.909 Base-Backbone interact. energy: -1.825 local terms energy: -269.343970 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -836.098592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.098592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.098592 (E_RNA) where: Base-Base interactions energy: -572.160 where: short stacking energy: -256.368 Base-Backbone interact. energy: -0.137 local terms energy: -263.802308 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -43.935 tors. eta vs tors. theta energy: -76.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -757.220904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.220904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.220904 (E_RNA) where: Base-Base interactions energy: -522.377 where: short stacking energy: -235.938 Base-Backbone interact. energy: -0.265 local terms energy: -234.579399 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -722.447868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.447868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.447868 (E_RNA) where: Base-Base interactions energy: -513.601 where: short stacking energy: -213.198 Base-Backbone interact. energy: -1.440 local terms energy: -207.407413 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -646.713669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.713669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.713669 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -195.528 Base-Backbone interact. energy: -2.204 local terms energy: -211.280718 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -556.156438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156438 (E_RNA) where: Base-Base interactions energy: -359.642 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.566 local terms energy: -195.948678 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.257217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257217 (E_RNA) where: Base-Base interactions energy: -337.732 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.798 local terms energy: -184.323291 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -384.254216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254216 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.024 local terms energy: -154.856328 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -226.636368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.636368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.636368 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -71.450 Base-Backbone interact. energy: 0.339 local terms energy: -143.659523 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -195.715008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.715008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.715008 (E_RNA) where: Base-Base interactions energy: -58.162 where: short stacking energy: -43.058 Base-Backbone interact. energy: 0.448 local terms energy: -138.001129 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -885.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.238275 (E_RNA) where: Base-Base interactions energy: -608.974 where: short stacking energy: -276.999 Base-Backbone interact. energy: -0.166 local terms energy: -276.098040 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -85.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -855.145289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.145289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.145289 (E_RNA) where: Base-Base interactions energy: -591.545 where: short stacking energy: -256.041 Base-Backbone interact. energy: -0.482 local terms energy: -263.117740 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -82.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -755.429945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.429945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.429945 (E_RNA) where: Base-Base interactions energy: -526.778 where: short stacking energy: -237.646 Base-Backbone interact. energy: 2.519 local terms energy: -231.170851 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -741.408816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.408816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.408816 (E_RNA) where: Base-Base interactions energy: -502.180 where: short stacking energy: -209.934 Base-Backbone interact. energy: -1.381 local terms energy: -237.847980 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -629.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.320902 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -193.388 Base-Backbone interact. energy: 0.537 local terms energy: -217.917720 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -566.762451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.762451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762451 (E_RNA) where: Base-Base interactions energy: -356.880 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.322 local terms energy: -209.560310 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -509.496594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.496594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.496594 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.197 local terms energy: -201.643833 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -426.208713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.208713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.208713 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -122.280 Base-Backbone interact. energy: -1.582 local terms energy: -171.113806 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -216.831954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.831954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.831954 (E_RNA) where: Base-Base interactions energy: -80.808 where: short stacking energy: -75.476 Base-Backbone interact. energy: 0.553 local terms energy: -136.576889 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -197.708847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.708847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708847 (E_RNA) where: Base-Base interactions energy: -71.881 where: short stacking energy: -64.248 Base-Backbone interact. energy: -1.006 local terms energy: -124.821507 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -868.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.586118 (E_RNA) where: Base-Base interactions energy: -594.591 where: short stacking energy: -251.580 Base-Backbone interact. energy: -0.870 local terms energy: -273.125417 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -80.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -857.768887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.768887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.768887 (E_RNA) where: Base-Base interactions energy: -588.478 where: short stacking energy: -248.126 Base-Backbone interact. energy: -1.063 local terms energy: -268.227480 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -760.044670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.044670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.044670 (E_RNA) where: Base-Base interactions energy: -520.585 where: short stacking energy: -213.621 Base-Backbone interact. energy: -1.641 local terms energy: -237.818848 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -732.620769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.620769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.620769 (E_RNA) where: Base-Base interactions energy: -510.870 where: short stacking energy: -209.978 Base-Backbone interact. energy: 1.680 local terms energy: -223.431222 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -635.009730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.009730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.009730 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -194.269 Base-Backbone interact. energy: -1.674 local terms energy: -237.824619 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -545.224952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224952 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -144.772 Base-Backbone interact. energy: 3.309 local terms energy: -179.043636 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -534.837031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.837031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.837031 (E_RNA) where: Base-Base interactions energy: -342.051 where: short stacking energy: -164.228 Base-Backbone interact. energy: -2.043 local terms energy: -190.742103 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -424.694828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.694828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.694828 (E_RNA) where: Base-Base interactions energy: -243.673 where: short stacking energy: -123.525 Base-Backbone interact. energy: -1.725 local terms energy: -179.297344 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -245.625787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625787 (E_RNA) where: Base-Base interactions energy: -117.501 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.341 local terms energy: -127.783471 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: 1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -195.844399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.844399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.844399 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.221 local terms energy: -123.393169 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -0.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -848.065989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.065989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.065989 (E_RNA) where: Base-Base interactions energy: -577.075 where: short stacking energy: -251.945 Base-Backbone interact. energy: 0.184 local terms energy: -271.174725 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -856.301958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.301958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.301958 (E_RNA) where: Base-Base interactions energy: -596.411 where: short stacking energy: -264.133 Base-Backbone interact. energy: -2.164 local terms energy: -257.726466 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -792.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.102752 (E_RNA) where: Base-Base interactions energy: -553.133 where: short stacking energy: -239.417 Base-Backbone interact. energy: -0.724 local terms energy: -238.245534 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -755.777221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.777221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.777221 (E_RNA) where: Base-Base interactions energy: -512.037 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.483 local terms energy: -243.257305 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -63.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -610.647986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.647986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647986 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -196.558 Base-Backbone interact. energy: -0.322 local terms energy: -203.652401 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -586.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431529 (E_RNA) where: Base-Base interactions energy: -397.882 where: short stacking energy: -183.429 Base-Backbone interact. energy: -0.932 local terms energy: -187.617248 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -483.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174194 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.594 local terms energy: -181.039915 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -409.897763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.897763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.897763 (E_RNA) where: Base-Base interactions energy: -240.492 where: short stacking energy: -107.045 Base-Backbone interact. energy: 2.504 local terms energy: -171.910322 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -230.761857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.761857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.761857 (E_RNA) where: Base-Base interactions energy: -102.193 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.145 local terms energy: -128.423666 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: 9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -217.330302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.330302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.330302 (E_RNA) where: Base-Base interactions energy: -86.390 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.291 local terms energy: -130.649372 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -863.978957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.978957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.978957 (E_RNA) where: Base-Base interactions energy: -596.301 where: short stacking energy: -261.217 Base-Backbone interact. energy: -0.738 local terms energy: -266.940067 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -836.388436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.388436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.388436 (E_RNA) where: Base-Base interactions energy: -579.612 where: short stacking energy: -245.353 Base-Backbone interact. energy: -1.162 local terms energy: -255.614357 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -774.140299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.140299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.140299 (E_RNA) where: Base-Base interactions energy: -527.335 where: short stacking energy: -218.422 Base-Backbone interact. energy: -0.414 local terms energy: -246.391816 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -763.755943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.755943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.755943 (E_RNA) where: Base-Base interactions energy: -527.997 where: short stacking energy: -220.233 Base-Backbone interact. energy: -1.556 local terms energy: -234.202942 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -659.689195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.689195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.689195 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -218.539 Base-Backbone interact. energy: -1.235 local terms energy: -231.160855 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -587.759022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759022 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.637 local terms energy: -198.051335 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -447.613120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613120 (E_RNA) where: Base-Base interactions energy: -268.886 where: short stacking energy: -130.463 Base-Backbone interact. energy: -1.911 local terms energy: -176.816877 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -394.300510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.300510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.300510 (E_RNA) where: Base-Base interactions energy: -228.845 where: short stacking energy: -108.215 Base-Backbone interact. energy: -1.322 local terms energy: -164.133217 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -219.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.027819 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.971 local terms energy: -139.288468 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -207.348291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348291 (E_RNA) where: Base-Base interactions energy: -70.736 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.289 local terms energy: -136.323572 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -866.925577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.925577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.925577 (E_RNA) where: Base-Base interactions energy: -607.480 where: short stacking energy: -263.345 Base-Backbone interact. energy: -0.073 local terms energy: -259.372561 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -81.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -848.886955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.886955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.886955 (E_RNA) where: Base-Base interactions energy: -584.206 where: short stacking energy: -249.583 Base-Backbone interact. energy: -2.869 local terms energy: -261.811512 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -758.828332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.828332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.828332 (E_RNA) where: Base-Base interactions energy: -519.734 where: short stacking energy: -215.641 Base-Backbone interact. energy: -1.457 local terms energy: -237.637055 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -789.212961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.212961 (E_RNA) where: Base-Base interactions energy: -551.914 where: short stacking energy: -231.414 Base-Backbone interact. energy: -0.317 local terms energy: -236.982018 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -625.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.562203 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -186.900 Base-Backbone interact. energy: -1.623 local terms energy: -198.415329 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -611.566170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.566170 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -177.710 Base-Backbone interact. energy: -1.666 local terms energy: -205.941553 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -509.666912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.666912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666912 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -151.430 Base-Backbone interact. energy: 2.870 local terms energy: -175.268506 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -395.965689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.965689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.965689 (E_RNA) where: Base-Base interactions energy: -230.021 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.740 local terms energy: -165.204634 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -199.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.263833 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.863 local terms energy: -123.289408 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -220.240287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.240287 (E_RNA) where: Base-Base interactions energy: -76.146 where: short stacking energy: -56.910 Base-Backbone interact. energy: -2.735 local terms energy: -141.360138 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: 16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -872.758610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.758610 (E_RNA) where: Base-Base interactions energy: -605.012 where: short stacking energy: -264.463 Base-Backbone interact. energy: -0.218 local terms energy: -267.528962 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -79.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -841.367803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.367803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.367803 (E_RNA) where: Base-Base interactions energy: -588.180 where: short stacking energy: -246.682 Base-Backbone interact. energy: -0.121 local terms energy: -253.066683 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -798.536418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.536418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.536418 (E_RNA) where: Base-Base interactions energy: -554.918 where: short stacking energy: -232.380 Base-Backbone interact. energy: -2.807 local terms energy: -240.811669 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -730.961661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.961661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.961661 (E_RNA) where: Base-Base interactions energy: -495.708 where: short stacking energy: -222.243 Base-Backbone interact. energy: -0.561 local terms energy: -234.692584 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -69.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -627.994338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.994338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.994338 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.193 local terms energy: -213.474372 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -591.760426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.760426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760426 (E_RNA) where: Base-Base interactions energy: -389.236 where: short stacking energy: -163.572 Base-Backbone interact. energy: -1.112 local terms energy: -201.412667 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -468.654541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.654541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.654541 (E_RNA) where: Base-Base interactions energy: -297.609 where: short stacking energy: -131.397 Base-Backbone interact. energy: -1.113 local terms energy: -169.932841 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -477.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.760026 (E_RNA) where: Base-Base interactions energy: -292.459 where: short stacking energy: -145.021 Base-Backbone interact. energy: -1.260 local terms energy: -184.041139 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -208.622932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.622932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622932 (E_RNA) where: Base-Base interactions energy: -69.714 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.772 local terms energy: -138.136668 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -228.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.408540 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -68.444 Base-Backbone interact. energy: -1.060 local terms energy: -155.113484 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -877.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.233544 (E_RNA) where: Base-Base interactions energy: -603.215 where: short stacking energy: -258.446 Base-Backbone interact. energy: -1.490 local terms energy: -272.527690 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -81.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -826.142834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.142834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.142834 (E_RNA) where: Base-Base interactions energy: -567.421 where: short stacking energy: -242.780 Base-Backbone interact. energy: -2.286 local terms energy: -256.436052 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -797.058929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.058929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.058929 (E_RNA) where: Base-Base interactions energy: -544.454 where: short stacking energy: -229.278 Base-Backbone interact. energy: -0.812 local terms energy: -251.792733 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -740.663994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.663994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.663994 (E_RNA) where: Base-Base interactions energy: -500.568 where: short stacking energy: -206.122 Base-Backbone interact. energy: -1.405 local terms energy: -238.691285 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -618.901028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.901028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.901028 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -189.182 Base-Backbone interact. energy: -1.202 local terms energy: -210.516964 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -556.899820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.899820 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.979 local terms energy: -191.484088 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -452.146993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.146993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146993 (E_RNA) where: Base-Base interactions energy: -279.747 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.968 local terms energy: -171.431907 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -478.095871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.095871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.095871 (E_RNA) where: Base-Base interactions energy: -310.724 where: short stacking energy: -145.181 Base-Backbone interact. energy: -0.731 local terms energy: -166.640136 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -212.839168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.839168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839168 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.430 local terms energy: -143.715670 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -225.517264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.517264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.517264 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -78.323 Base-Backbone interact. energy: -0.218 local terms energy: -137.919949 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: 5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -862.781772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.781772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.781772 (E_RNA) where: Base-Base interactions energy: -601.824 where: short stacking energy: -254.882 Base-Backbone interact. energy: -0.561 local terms energy: -260.396752 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -830.640610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.640610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.640610 (E_RNA) where: Base-Base interactions energy: -565.014 where: short stacking energy: -244.863 Base-Backbone interact. energy: -0.235 local terms energy: -265.392350 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -807.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.278016 (E_RNA) where: Base-Base interactions energy: -557.896 where: short stacking energy: -228.532 Base-Backbone interact. energy: 0.452 local terms energy: -249.834523 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -767.637459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.637459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.637459 (E_RNA) where: Base-Base interactions energy: -538.304 where: short stacking energy: -225.572 Base-Backbone interact. energy: 0.380 local terms energy: -229.713445 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -608.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.374267 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.781 local terms energy: -207.335280 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -575.331539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.331539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331539 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -173.119 Base-Backbone interact. energy: 0.670 local terms energy: -186.198496 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -513.747063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.747063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.747063 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -156.726 Base-Backbone interact. energy: -1.303 local terms energy: -172.213131 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -457.917522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917522 (E_RNA) where: Base-Base interactions energy: -294.910 where: short stacking energy: -136.023 Base-Backbone interact. energy: -2.186 local terms energy: -160.821760 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -36.740 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -243.624611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.624611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624611 (E_RNA) where: Base-Base interactions energy: -94.793 where: short stacking energy: -66.358 Base-Backbone interact. energy: -1.902 local terms energy: -146.928792 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -192.194157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.194157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.194157 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.510 local terms energy: -146.892501 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: 9.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -860.153324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.153324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.153324 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -257.436 Base-Backbone interact. energy: -2.011 local terms energy: -263.761715 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -852.926353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.926353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.926353 (E_RNA) where: Base-Base interactions energy: -578.037 where: short stacking energy: -255.672 Base-Backbone interact. energy: -2.049 local terms energy: -272.840623 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -801.582026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.582026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.582026 (E_RNA) where: Base-Base interactions energy: -558.602 where: short stacking energy: -226.695 Base-Backbone interact. energy: -0.262 local terms energy: -242.717494 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -747.265139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.265139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.265139 (E_RNA) where: Base-Base interactions energy: -521.870 where: short stacking energy: -229.470 Base-Backbone interact. energy: -2.853 local terms energy: -222.543033 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -649.341215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.341215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.341215 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -179.965 Base-Backbone interact. energy: -1.671 local terms energy: -207.864110 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -594.347025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347025 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -184.365 Base-Backbone interact. energy: -0.715 local terms energy: -206.512704 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -517.519761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.519761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519761 (E_RNA) where: Base-Base interactions energy: -339.648 where: short stacking energy: -152.442 Base-Backbone interact. energy: 2.011 local terms energy: -179.883353 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -476.622602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.622602 (E_RNA) where: Base-Base interactions energy: -308.641 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.649 local terms energy: -167.333042 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -228.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.709449 (E_RNA) where: Base-Base interactions energy: -82.276 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.639 local terms energy: -145.793899 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: 0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -218.178370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.178370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.178370 (E_RNA) where: Base-Base interactions energy: -85.939 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.473 local terms energy: -131.766410 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -865.135982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.135982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.135982 (E_RNA) where: Base-Base interactions energy: -592.648 where: short stacking energy: -260.962 Base-Backbone interact. energy: -1.035 local terms energy: -271.452658 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -79.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -842.609442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.609442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.609442 (E_RNA) where: Base-Base interactions energy: -585.648 where: short stacking energy: -255.286 Base-Backbone interact. energy: -0.439 local terms energy: -256.522664 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -806.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.756509 (E_RNA) where: Base-Base interactions energy: -555.197 where: short stacking energy: -241.351 Base-Backbone interact. energy: -0.599 local terms energy: -250.960537 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -768.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.359584 (E_RNA) where: Base-Base interactions energy: -530.472 where: short stacking energy: -223.376 Base-Backbone interact. energy: 0.630 local terms energy: -238.517847 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -665.340462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.340462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.340462 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -195.817 Base-Backbone interact. energy: -1.810 local terms energy: -210.067484 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -610.366748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.366748 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -186.946 Base-Backbone interact. energy: -1.227 local terms energy: -211.043891 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -54.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -486.102783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.102783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102783 (E_RNA) where: Base-Base interactions energy: -293.655 where: short stacking energy: -141.894 Base-Backbone interact. energy: -0.505 local terms energy: -191.943390 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -475.955213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.955213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.955213 (E_RNA) where: Base-Base interactions energy: -301.719 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.473 local terms energy: -173.762643 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -216.125489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.125489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.125489 (E_RNA) where: Base-Base interactions energy: -76.916 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.108 local terms energy: -139.102259 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -204.757553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.757553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.757553 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -55.537 Base-Backbone interact. energy: -2.127 local terms energy: -133.003101 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -872.211076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.211076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.211076 (E_RNA) where: Base-Base interactions energy: -607.376 where: short stacking energy: -273.369 Base-Backbone interact. energy: -1.510 local terms energy: -263.325660 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -82.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -836.884661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.884661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.884661 (E_RNA) where: Base-Base interactions energy: -583.009 where: short stacking energy: -252.268 Base-Backbone interact. energy: -0.537 local terms energy: -253.337841 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -799.571665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.571665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.571665 (E_RNA) where: Base-Base interactions energy: -554.133 where: short stacking energy: -220.747 Base-Backbone interact. energy: -0.546 local terms energy: -244.892386 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -755.135743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.135743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.135743 (E_RNA) where: Base-Base interactions energy: -509.699 where: short stacking energy: -228.751 Base-Backbone interact. energy: -2.103 local terms energy: -243.333623 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -672.343490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.343490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.343490 (E_RNA) where: Base-Base interactions energy: -458.780 where: short stacking energy: -197.472 Base-Backbone interact. energy: 0.946 local terms energy: -214.509588 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -607.123702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.123702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123702 (E_RNA) where: Base-Base interactions energy: -400.677 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.786 local terms energy: -205.659886 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -465.285770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.285770 (E_RNA) where: Base-Base interactions energy: -281.646 where: short stacking energy: -119.025 Base-Backbone interact. energy: 4.535 local terms energy: -188.174538 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -507.878560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878560 (E_RNA) where: Base-Base interactions energy: -331.495 where: short stacking energy: -155.451 Base-Backbone interact. energy: -1.531 local terms energy: -174.853115 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -258.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.542115 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.749 local terms energy: -150.509530 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -208.560310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.560310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.560310 (E_RNA) where: Base-Base interactions energy: -64.879 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.093 local terms energy: -143.587838 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -868.051525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.051525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.051525 (E_RNA) where: Base-Base interactions energy: -593.317 where: short stacking energy: -272.020 Base-Backbone interact. energy: -0.634 local terms energy: -274.100180 where: bonds (distance) C4'-P energy: -50.485 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -846.142647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.142647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.142647 (E_RNA) where: Base-Base interactions energy: -581.284 where: short stacking energy: -247.200 Base-Backbone interact. energy: -0.716 local terms energy: -264.143526 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -802.135909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.135909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.135909 (E_RNA) where: Base-Base interactions energy: -557.526 where: short stacking energy: -231.282 Base-Backbone interact. energy: -1.165 local terms energy: -243.444651 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -70.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -729.834994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.834994 (E_RNA) where: Base-Base interactions energy: -488.192 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.355 local terms energy: -241.287950 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -660.823670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.823670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.823670 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -168.718 Base-Backbone interact. energy: -1.209 local terms energy: -223.494322 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.282450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282450 (E_RNA) where: Base-Base interactions energy: -357.791 where: short stacking energy: -168.298 Base-Backbone interact. energy: -1.173 local terms energy: -206.318298 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -54.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -471.378938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.378938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.378938 (E_RNA) where: Base-Base interactions energy: -291.021 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.501 local terms energy: -179.857526 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -485.213494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.213494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.213494 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -146.021 Base-Backbone interact. energy: -0.523 local terms energy: -184.655756 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -215.699458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.699458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.699458 (E_RNA) where: Base-Base interactions energy: -76.574 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.720 local terms energy: -138.405898 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -202.435995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.435995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.435995 (E_RNA) where: Base-Base interactions energy: -74.179 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.752 local terms energy: -127.505239 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -869.681475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.681475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.681475 (E_RNA) where: Base-Base interactions energy: -593.992 where: short stacking energy: -269.837 Base-Backbone interact. energy: -0.682 local terms energy: -275.007772 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -85.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -811.749221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.749221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.749221 (E_RNA) where: Base-Base interactions energy: -568.839 where: short stacking energy: -249.599 Base-Backbone interact. energy: -0.701 local terms energy: -242.209297 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -824.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.778275 (E_RNA) where: Base-Base interactions energy: -572.636 where: short stacking energy: -245.221 Base-Backbone interact. energy: 2.572 local terms energy: -254.714432 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -75.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -753.065854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.065854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.065854 (E_RNA) where: Base-Base interactions energy: -525.551 where: short stacking energy: -223.804 Base-Backbone interact. energy: -1.472 local terms energy: -226.042731 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -655.177003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.177003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.177003 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -187.440 Base-Backbone interact. energy: 0.143 local terms energy: -211.945416 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -567.434334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434334 (E_RNA) where: Base-Base interactions energy: -363.708 where: short stacking energy: -172.626 Base-Backbone interact. energy: -1.107 local terms energy: -202.619278 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -450.715989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.715989 (E_RNA) where: Base-Base interactions energy: -276.160 where: short stacking energy: -134.685 Base-Backbone interact. energy: -1.064 local terms energy: -173.492700 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -479.143817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.143817 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.011 local terms energy: -173.603211 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -209.470951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.470951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470951 (E_RNA) where: Base-Base interactions energy: -80.304 where: short stacking energy: -71.730 Base-Backbone interact. energy: -1.057 local terms energy: -128.110252 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -195.884995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.884995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.884995 (E_RNA) where: Base-Base interactions energy: -62.011 where: short stacking energy: -50.819 Base-Backbone interact. energy: 3.358 local terms energy: -137.232051 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: 9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -866.287445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.287445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.287445 (E_RNA) where: Base-Base interactions energy: -599.820 where: short stacking energy: -263.592 Base-Backbone interact. energy: -2.949 local terms energy: -263.518609 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -830.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.800092 (E_RNA) where: Base-Base interactions energy: -569.557 where: short stacking energy: -240.587 Base-Backbone interact. energy: -0.284 local terms energy: -260.959680 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -836.547606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.547606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.547606 (E_RNA) where: Base-Base interactions energy: -574.983 where: short stacking energy: -248.080 Base-Backbone interact. energy: -1.206 local terms energy: -260.358648 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -740.339747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.339747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.339747 (E_RNA) where: Base-Base interactions energy: -512.184 where: short stacking energy: -224.897 Base-Backbone interact. energy: -2.036 local terms energy: -226.119670 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -635.366511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.366511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366511 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -193.952 Base-Backbone interact. energy: -0.570 local terms energy: -209.587907 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -58.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -626.319084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.319084 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -171.957 Base-Backbone interact. energy: 3.266 local terms energy: -204.319721 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -471.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.238209 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -136.271 Base-Backbone interact. energy: -0.609 local terms energy: -179.685694 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -426.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.261254 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -115.225 Base-Backbone interact. energy: 1.714 local terms energy: -179.661927 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -219.591105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.591105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591105 (E_RNA) where: Base-Base interactions energy: -87.874 where: short stacking energy: -66.982 Base-Backbone interact. energy: -1.085 local terms energy: -130.631550 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -208.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.238728 (E_RNA) where: Base-Base interactions energy: -78.358 where: short stacking energy: -45.977 Base-Backbone interact. energy: 0.792 local terms energy: -130.672033 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: 7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -868.407595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.407595 (E_RNA) where: Base-Base interactions energy: -597.571 where: short stacking energy: -259.302 Base-Backbone interact. energy: -1.539 local terms energy: -269.298256 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -82.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -825.097240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.097240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.097240 (E_RNA) where: Base-Base interactions energy: -563.071 where: short stacking energy: -227.984 Base-Backbone interact. energy: -1.192 local terms energy: -260.834553 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -805.254007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.254007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.254007 (E_RNA) where: Base-Base interactions energy: -571.334 where: short stacking energy: -246.895 Base-Backbone interact. energy: -1.858 local terms energy: -232.062819 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -747.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.348115 (E_RNA) where: Base-Base interactions energy: -514.428 where: short stacking energy: -227.240 Base-Backbone interact. energy: -1.251 local terms energy: -231.669286 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -627.486720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.486720 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -198.710 Base-Backbone interact. energy: -0.840 local terms energy: -207.861851 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -575.060998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060998 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.420 local terms energy: -195.279840 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -488.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939466 (E_RNA) where: Base-Base interactions energy: -300.966 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.640 local terms energy: -187.332904 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -420.369627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.369627 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -119.918 Base-Backbone interact. energy: -2.188 local terms energy: -169.655912 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -223.552513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.552513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.552513 (E_RNA) where: Base-Base interactions energy: -77.995 where: short stacking energy: -69.130 Base-Backbone interact. energy: -1.414 local terms energy: -144.143817 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -212.458441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.458441 (E_RNA) where: Base-Base interactions energy: -96.977 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.219 local terms energy: -115.261722 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -870.765429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.765429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.765429 (E_RNA) where: Base-Base interactions energy: -592.295 where: short stacking energy: -263.858 Base-Backbone interact. energy: -1.248 local terms energy: -277.221709 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -840.668835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.668835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.668835 (E_RNA) where: Base-Base interactions energy: -566.748 where: short stacking energy: -245.292 Base-Backbone interact. energy: 0.748 local terms energy: -274.669288 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -56.003 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -808.720003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.720003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.720003 (E_RNA) where: Base-Base interactions energy: -555.976 where: short stacking energy: -258.818 Base-Backbone interact. energy: -0.408 local terms energy: -252.336756 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -75.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -759.011412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.011412 (E_RNA) where: Base-Base interactions energy: -518.713 where: short stacking energy: -223.898 Base-Backbone interact. energy: -0.629 local terms energy: -239.669229 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -664.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.660120 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -200.182 Base-Backbone interact. energy: -2.000 local terms energy: -220.589886 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -542.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684105 (E_RNA) where: Base-Base interactions energy: -361.897 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.301 local terms energy: -180.485823 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -451.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.105852 (E_RNA) where: Base-Base interactions energy: -282.030 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.849 local terms energy: -168.226148 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -395.960897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.960897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.960897 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -106.366 Base-Backbone interact. energy: -1.642 local terms energy: -164.791301 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -205.331232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.331232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.331232 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -61.760 Base-Backbone interact. energy: 0.035 local terms energy: -142.963909 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -217.661344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.661344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.661344 (E_RNA) where: Base-Base interactions energy: -105.587 where: short stacking energy: -80.336 Base-Backbone interact. energy: 2.705 local terms energy: -114.779445 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -866.528245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.528245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.528245 (E_RNA) where: Base-Base interactions energy: -598.853 where: short stacking energy: -262.819 Base-Backbone interact. energy: -0.513 local terms energy: -267.162816 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -835.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.161705 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -252.335 Base-Backbone interact. energy: 0.455 local terms energy: -256.940748 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -796.573957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.573957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.573957 (E_RNA) where: Base-Base interactions energy: -541.050 where: short stacking energy: -224.452 Base-Backbone interact. energy: -0.807 local terms energy: -254.717544 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -73.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -758.124674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.124674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.124674 (E_RNA) where: Base-Base interactions energy: -520.452 where: short stacking energy: -223.054 Base-Backbone interact. energy: 0.424 local terms energy: -238.096152 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -649.023760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.023760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.023760 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -204.033 Base-Backbone interact. energy: -1.673 local terms energy: -212.592349 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -452.453436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.453436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453436 (E_RNA) where: Base-Base interactions energy: -264.626 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.438 local terms energy: -187.389388 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -500.654168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.654168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.654168 (E_RNA) where: Base-Base interactions energy: -302.584 where: short stacking energy: -134.503 Base-Backbone interact. energy: -1.772 local terms energy: -196.297250 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -444.718178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.718178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.718178 (E_RNA) where: Base-Base interactions energy: -274.854 where: short stacking energy: -126.842 Base-Backbone interact. energy: 0.603 local terms energy: -170.467054 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -227.115869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.115869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115869 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.369 local terms energy: -138.287214 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -220.125336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.125336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.125336 (E_RNA) where: Base-Base interactions energy: -99.845 where: short stacking energy: -69.450 Base-Backbone interact. energy: 0.875 local terms energy: -121.155238 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -2.555 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -873.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.090538 (E_RNA) where: Base-Base interactions energy: -597.080 where: short stacking energy: -267.825 Base-Backbone interact. energy: -0.391 local terms energy: -275.619437 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -832.387166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.387166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.387166 (E_RNA) where: Base-Base interactions energy: -575.093 where: short stacking energy: -255.934 Base-Backbone interact. energy: -1.880 local terms energy: -255.413967 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -800.559901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.559901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.559901 (E_RNA) where: Base-Base interactions energy: -539.896 where: short stacking energy: -234.720 Base-Backbone interact. energy: -0.714 local terms energy: -259.950285 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -56.684 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -750.062220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.062220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.062220 (E_RNA) where: Base-Base interactions energy: -519.099 where: short stacking energy: -221.958 Base-Backbone interact. energy: -0.563 local terms energy: -230.399722 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -653.793827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.793827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.793827 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -196.712 Base-Backbone interact. energy: -1.274 local terms energy: -219.092327 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -472.225638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.225638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.225638 (E_RNA) where: Base-Base interactions energy: -306.245 where: short stacking energy: -150.948 Base-Backbone interact. energy: 3.355 local terms energy: -169.335740 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -467.756890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.756890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.756890 (E_RNA) where: Base-Base interactions energy: -288.716 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.392 local terms energy: -178.648323 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -484.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.106459 (E_RNA) where: Base-Base interactions energy: -304.578 where: short stacking energy: -126.791 Base-Backbone interact. energy: -1.194 local terms energy: -178.334856 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -215.248922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.248922 (E_RNA) where: Base-Base interactions energy: -83.981 where: short stacking energy: -51.624 Base-Backbone interact. energy: 0.936 local terms energy: -132.204278 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: 13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -200.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880223 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -54.704 Base-Backbone interact. energy: 2.463 local terms energy: -142.955743 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -867.955245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.955245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.955245 (E_RNA) where: Base-Base interactions energy: -597.108 where: short stacking energy: -262.421 Base-Backbone interact. energy: -1.275 local terms energy: -269.572577 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -41.822 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -803.656887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.656887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.656887 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -228.422 Base-Backbone interact. energy: -1.349 local terms energy: -250.138214 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -827.259373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.259373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.259373 (E_RNA) where: Base-Base interactions energy: -570.881 where: short stacking energy: -240.007 Base-Backbone interact. energy: -0.102 local terms energy: -256.275813 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -74.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -750.255051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.255051 (E_RNA) where: Base-Base interactions energy: -507.206 where: short stacking energy: -222.378 Base-Backbone interact. energy: -1.780 local terms energy: -241.269338 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -646.739296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.739296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.739296 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -184.516 Base-Backbone interact. energy: -2.484 local terms energy: -224.444276 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -506.203401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.203401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203401 (E_RNA) where: Base-Base interactions energy: -314.330 where: short stacking energy: -146.141 Base-Backbone interact. energy: -1.142 local terms energy: -190.730942 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -507.241979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.241979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241979 (E_RNA) where: Base-Base interactions energy: -299.265 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.240 local terms energy: -207.737557 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -379.702397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702397 (E_RNA) where: Base-Base interactions energy: -228.156 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.957 local terms energy: -150.589866 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -211.075193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075193 (E_RNA) where: Base-Base interactions energy: -65.545 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.668 local terms energy: -144.862128 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -203.411612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.411612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.411612 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -56.470 Base-Backbone interact. energy: 0.144 local terms energy: -143.647737 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -870.246367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.246367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.246367 (E_RNA) where: Base-Base interactions energy: -605.536 where: short stacking energy: -263.629 Base-Backbone interact. energy: -1.297 local terms energy: -263.413325 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -804.636762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.636762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.636762 (E_RNA) where: Base-Base interactions energy: -565.599 where: short stacking energy: -238.248 Base-Backbone interact. energy: -2.137 local terms energy: -236.900318 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -36.431 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -812.436377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.436377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.436377 (E_RNA) where: Base-Base interactions energy: -556.095 where: short stacking energy: -233.900 Base-Backbone interact. energy: -0.878 local terms energy: -255.464259 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -756.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.844892 (E_RNA) where: Base-Base interactions energy: -512.800 where: short stacking energy: -216.363 Base-Backbone interact. energy: -0.644 local terms energy: -243.400836 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -665.657606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.657606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.657606 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -211.384 Base-Backbone interact. energy: -1.098 local terms energy: -216.639100 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -522.801333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.801333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.801333 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -157.956 Base-Backbone interact. energy: 1.353 local terms energy: -196.498177 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -529.909570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909570 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -147.117 Base-Backbone interact. energy: -2.473 local terms energy: -199.571036 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -361.414260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.414260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.414260 (E_RNA) where: Base-Base interactions energy: -201.968 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.203 local terms energy: -158.243014 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -289.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.196130 (E_RNA) where: Base-Base interactions energy: -139.150 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.821 local terms energy: -149.224886 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -202.585409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.585409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.585409 (E_RNA) where: Base-Base interactions energy: -72.255 where: short stacking energy: -68.147 Base-Backbone interact. energy: -2.036 local terms energy: -128.294539 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: 2.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -858.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.691572 (E_RNA) where: Base-Base interactions energy: -599.661 where: short stacking energy: -247.539 Base-Backbone interact. energy: -1.737 local terms energy: -257.294419 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -806.973443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.973443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.973443 (E_RNA) where: Base-Base interactions energy: -570.674 where: short stacking energy: -233.855 Base-Backbone interact. energy: -0.644 local terms energy: -235.655162 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -66.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -812.423070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.423070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.423070 (E_RNA) where: Base-Base interactions energy: -564.320 where: short stacking energy: -251.054 Base-Backbone interact. energy: -0.308 local terms energy: -247.794942 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -739.813581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.813581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.813581 (E_RNA) where: Base-Base interactions energy: -502.875 where: short stacking energy: -227.007 Base-Backbone interact. energy: -1.172 local terms energy: -235.766539 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -66.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -676.506922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.506922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.506922 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -221.185 Base-Backbone interact. energy: -0.496 local terms energy: -224.806803 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -60.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -513.543022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.543022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543022 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.828 local terms energy: -182.785719 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -512.788006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.788006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.788006 (E_RNA) where: Base-Base interactions energy: -335.953 where: short stacking energy: -150.476 Base-Backbone interact. energy: -1.367 local terms energy: -175.467730 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -369.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.241364 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.478 local terms energy: -163.902427 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -391.836805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.836805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.836805 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -124.333 Base-Backbone interact. energy: 0.443 local terms energy: -148.210564 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.671338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.671338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671338 (E_RNA) where: Base-Base interactions energy: -84.296 where: short stacking energy: -60.445 Base-Backbone interact. energy: 1.182 local terms energy: -125.557055 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: 7.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -862.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.304997 (E_RNA) where: Base-Base interactions energy: -598.665 where: short stacking energy: -250.920 Base-Backbone interact. energy: -0.041 local terms energy: -263.598541 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -813.152859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.152859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.152859 (E_RNA) where: Base-Base interactions energy: -562.320 where: short stacking energy: -236.599 Base-Backbone interact. energy: 0.002 local terms energy: -250.834361 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -828.986990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.986990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.986990 (E_RNA) where: Base-Base interactions energy: -583.245 where: short stacking energy: -251.422 Base-Backbone interact. energy: -1.525 local terms energy: -244.217446 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -747.879251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.879251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.879251 (E_RNA) where: Base-Base interactions energy: -507.630 where: short stacking energy: -218.663 Base-Backbone interact. energy: -0.195 local terms energy: -240.054686 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -653.892299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.892299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.892299 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -198.402 Base-Backbone interact. energy: -2.361 local terms energy: -220.284135 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -513.615392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.615392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.615392 (E_RNA) where: Base-Base interactions energy: -326.135 where: short stacking energy: -155.709 Base-Backbone interact. energy: 0.300 local terms energy: -187.780084 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -487.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.968365 (E_RNA) where: Base-Base interactions energy: -305.561 where: short stacking energy: -138.806 Base-Backbone interact. energy: 2.119 local terms energy: -184.526396 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -328.101204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.101204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.101204 (E_RNA) where: Base-Base interactions energy: -169.743 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.436 local terms energy: -157.921536 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -462.681221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.681221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.681221 (E_RNA) where: Base-Base interactions energy: -285.243 where: short stacking energy: -136.802 Base-Backbone interact. energy: -0.884 local terms energy: -176.553493 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -218.904628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.904628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.904628 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.990 local terms energy: -137.896348 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -865.745800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.745800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.745800 (E_RNA) where: Base-Base interactions energy: -591.940 where: short stacking energy: -258.625 Base-Backbone interact. energy: -1.868 local terms energy: -271.937985 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -837.553571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.553571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.553571 (E_RNA) where: Base-Base interactions energy: -579.272 where: short stacking energy: -248.064 Base-Backbone interact. energy: 0.441 local terms energy: -258.723321 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -807.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.477255 (E_RNA) where: Base-Base interactions energy: -553.400 where: short stacking energy: -233.214 Base-Backbone interact. energy: -1.625 local terms energy: -252.452325 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -743.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.535410 (E_RNA) where: Base-Base interactions energy: -507.950 where: short stacking energy: -213.427 Base-Backbone interact. energy: -0.239 local terms energy: -235.347067 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -682.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.890978 (E_RNA) where: Base-Base interactions energy: -460.996 where: short stacking energy: -207.099 Base-Backbone interact. energy: -2.109 local terms energy: -219.786074 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -543.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720740 (E_RNA) where: Base-Base interactions energy: -348.057 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.370 local terms energy: -195.294702 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -450.565751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.565751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565751 (E_RNA) where: Base-Base interactions energy: -272.443 where: short stacking energy: -117.537 Base-Backbone interact. energy: -2.222 local terms energy: -175.900596 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -463.447100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.447100 (E_RNA) where: Base-Base interactions energy: -286.338 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.126 local terms energy: -176.982694 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -329.673033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.673033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.673033 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -83.378 Base-Backbone interact. energy: 0.594 local terms energy: -151.019058 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -210.234649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.234649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.234649 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -56.492 Base-Backbone interact. energy: 0.330 local terms energy: -139.467395 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: 7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -872.594303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.594303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.594303 (E_RNA) where: Base-Base interactions energy: -597.218 where: short stacking energy: -267.365 Base-Backbone interact. energy: -0.281 local terms energy: -275.095473 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -48.143 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -840.081216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.081216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.081216 (E_RNA) where: Base-Base interactions energy: -592.479 where: short stacking energy: -250.812 Base-Backbone interact. energy: -1.556 local terms energy: -246.045640 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -76.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -788.270938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.270938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.270938 (E_RNA) where: Base-Base interactions energy: -535.865 where: short stacking energy: -218.516 Base-Backbone interact. energy: -1.290 local terms energy: -251.116151 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -722.635549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.635549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.635549 (E_RNA) where: Base-Base interactions energy: -487.585 where: short stacking energy: -217.840 Base-Backbone interact. energy: 1.019 local terms energy: -236.069129 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -50.806 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -680.319504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.319504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.319504 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -216.748 Base-Backbone interact. energy: -0.817 local terms energy: -230.834796 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -524.285406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.285406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.285406 (E_RNA) where: Base-Base interactions energy: -323.562 where: short stacking energy: -163.936 Base-Backbone interact. energy: -1.774 local terms energy: -198.949109 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -455.856508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856508 (E_RNA) where: Base-Base interactions energy: -266.342 where: short stacking energy: -116.831 Base-Backbone interact. energy: -1.429 local terms energy: -188.084811 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -468.423120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.423120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.423120 (E_RNA) where: Base-Base interactions energy: -298.176 where: short stacking energy: -132.715 Base-Backbone interact. energy: -2.836 local terms energy: -167.410519 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -390.284544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.284544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284544 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -111.023 Base-Backbone interact. energy: -1.332 local terms energy: -157.936087 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -195.503241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.503241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.503241 (E_RNA) where: Base-Base interactions energy: -73.576 where: short stacking energy: -60.506 Base-Backbone interact. energy: -1.073 local terms energy: -120.854274 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: 3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -869.993554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.993554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.993554 (E_RNA) where: Base-Base interactions energy: -601.667 where: short stacking energy: -264.086 Base-Backbone interact. energy: -1.506 local terms energy: -266.820534 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -81.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -851.886594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.886594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.886594 (E_RNA) where: Base-Base interactions energy: -595.142 where: short stacking energy: -260.708 Base-Backbone interact. energy: -2.955 local terms energy: -253.790063 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -84.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -798.138763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.138763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.138763 (E_RNA) where: Base-Base interactions energy: -546.790 where: short stacking energy: -230.133 Base-Backbone interact. energy: -0.933 local terms energy: -250.415129 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -754.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.869964 (E_RNA) where: Base-Base interactions energy: -526.592 where: short stacking energy: -229.673 Base-Backbone interact. energy: -1.060 local terms energy: -227.217786 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -61.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -667.550619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.550619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550619 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -195.470 Base-Backbone interact. energy: -1.515 local terms energy: -230.285611 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -63.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -494.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.823273 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -151.863 Base-Backbone interact. energy: 7.597 local terms energy: -194.298680 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -508.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155354 (E_RNA) where: Base-Base interactions energy: -318.341 where: short stacking energy: -152.075 Base-Backbone interact. energy: -1.384 local terms energy: -188.429814 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -482.402843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402843 (E_RNA) where: Base-Base interactions energy: -304.174 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.651 local terms energy: -177.578575 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -359.220805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.220805 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -86.694 Base-Backbone interact. energy: -0.785 local terms energy: -148.657385 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -211.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033834 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -64.713 Base-Backbone interact. energy: 0.597 local terms energy: -136.765926 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -864.910777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.910777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.910777 (E_RNA) where: Base-Base interactions energy: -591.404 where: short stacking energy: -260.519 Base-Backbone interact. energy: -1.491 local terms energy: -272.015410 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -82.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -850.940037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.940037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.940037 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -255.828 Base-Backbone interact. energy: -0.697 local terms energy: -249.355762 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -78.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -808.915456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.915456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.915456 (E_RNA) where: Base-Base interactions energy: -545.598 where: short stacking energy: -234.312 Base-Backbone interact. energy: -1.359 local terms energy: -261.958394 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -72.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -728.296686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.296686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.296686 (E_RNA) where: Base-Base interactions energy: -504.317 where: short stacking energy: -222.040 Base-Backbone interact. energy: -0.406 local terms energy: -223.574202 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -670.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.962922 (E_RNA) where: Base-Base interactions energy: -457.636 where: short stacking energy: -214.233 Base-Backbone interact. energy: -1.825 local terms energy: -211.501519 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -495.456062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456062 (E_RNA) where: Base-Base interactions energy: -305.855 where: short stacking energy: -150.830 Base-Backbone interact. energy: 0.490 local terms energy: -190.090411 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -504.505790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.505790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505790 (E_RNA) where: Base-Base interactions energy: -315.840 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.814 local terms energy: -187.852577 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -546.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077421 (E_RNA) where: Base-Base interactions energy: -325.419 where: short stacking energy: -156.493 Base-Backbone interact. energy: -1.878 local terms energy: -218.780552 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -329.792547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.792547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.792547 (E_RNA) where: Base-Base interactions energy: -179.749 where: short stacking energy: -106.919 Base-Backbone interact. energy: -3.010 local terms energy: -147.032588 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -191.692901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.692901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.692901 (E_RNA) where: Base-Base interactions energy: -60.405 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.380 local terms energy: -130.907634 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -877.472992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.472992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.472992 (E_RNA) where: Base-Base interactions energy: -619.340 where: short stacking energy: -271.693 Base-Backbone interact. energy: -1.104 local terms energy: -257.028816 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -855.840914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.840914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.840914 (E_RNA) where: Base-Base interactions energy: -601.502 where: short stacking energy: -258.355 Base-Backbone interact. energy: -0.763 local terms energy: -253.575541 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -809.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.227536 (E_RNA) where: Base-Base interactions energy: -567.377 where: short stacking energy: -233.319 Base-Backbone interact. energy: 1.229 local terms energy: -243.079395 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -735.426562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.426562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.426562 (E_RNA) where: Base-Base interactions energy: -498.524 where: short stacking energy: -219.647 Base-Backbone interact. energy: -0.877 local terms energy: -236.026081 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -654.347157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.347157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.347157 (E_RNA) where: Base-Base interactions energy: -449.489 where: short stacking energy: -186.940 Base-Backbone interact. energy: -0.828 local terms energy: -204.030816 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -535.184893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184893 (E_RNA) where: Base-Base interactions energy: -345.324 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.376 local terms energy: -189.484252 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -463.893577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.893577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.893577 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -143.183 Base-Backbone interact. energy: -1.031 local terms energy: -168.002661 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -35.824 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -479.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.165968 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -147.711 Base-Backbone interact. energy: 0.071 local terms energy: -176.736095 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -312.563003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.563003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.563003 (E_RNA) where: Base-Base interactions energy: -177.490 where: short stacking energy: -87.708 Base-Backbone interact. energy: -1.021 local terms energy: -134.052387 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -195.429275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.429275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.429275 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -49.949 Base-Backbone interact. energy: 2.650 local terms energy: -141.336307 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -877.767615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.767615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.767615 (E_RNA) where: Base-Base interactions energy: -601.888 where: short stacking energy: -264.149 Base-Backbone interact. energy: -1.069 local terms energy: -274.811376 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -78.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -863.677059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.677059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.677059 (E_RNA) where: Base-Base interactions energy: -611.702 where: short stacking energy: -277.102 Base-Backbone interact. energy: 0.532 local terms energy: -252.507434 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -799.090658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.090658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.090658 (E_RNA) where: Base-Base interactions energy: -556.082 where: short stacking energy: -237.975 Base-Backbone interact. energy: -0.420 local terms energy: -242.588599 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -70.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -723.706082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.706082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.706082 (E_RNA) where: Base-Base interactions energy: -483.586 where: short stacking energy: -205.665 Base-Backbone interact. energy: 0.251 local terms energy: -240.371026 where: bonds (distance) C4'-P energy: -53.452 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -59.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -654.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.755287 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -209.161 Base-Backbone interact. energy: -1.550 local terms energy: -217.922752 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -580.336058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336058 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.266 local terms energy: -203.257720 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -503.546808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546808 (E_RNA) where: Base-Base interactions energy: -325.676 where: short stacking energy: -146.621 Base-Backbone interact. energy: -3.506 local terms energy: -174.364188 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -448.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.387451 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -125.349 Base-Backbone interact. energy: 6.162 local terms energy: -172.531149 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -21.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -219.310419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.310419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.310419 (E_RNA) where: Base-Base interactions energy: -75.352 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.970 local terms energy: -142.987850 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -256.748493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.748493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.748493 (E_RNA) where: Base-Base interactions energy: -131.396 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.262 local terms energy: -125.090360 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -868.950834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.950834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.950834 (E_RNA) where: Base-Base interactions energy: -606.119 where: short stacking energy: -271.689 Base-Backbone interact. energy: -1.079 local terms energy: -261.752691 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -865.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.182276 (E_RNA) where: Base-Base interactions energy: -592.796 where: short stacking energy: -259.172 Base-Backbone interact. energy: -0.137 local terms energy: -272.249042 where: bonds (distance) C4'-P energy: -50.563 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -80.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -801.222968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.222968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.222968 (E_RNA) where: Base-Base interactions energy: -550.786 where: short stacking energy: -226.552 Base-Backbone interact. energy: 0.853 local terms energy: -251.289934 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -722.067679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.067679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.067679 (E_RNA) where: Base-Base interactions energy: -492.437 where: short stacking energy: -207.857 Base-Backbone interact. energy: -0.717 local terms energy: -228.913902 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -656.216030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.216030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.216030 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -194.653 Base-Backbone interact. energy: -0.573 local terms energy: -225.289034 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -579.449597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.449597 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.602 local terms energy: -197.406723 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -505.391545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391545 (E_RNA) where: Base-Base interactions energy: -334.638 where: short stacking energy: -165.610 Base-Backbone interact. energy: 1.772 local terms energy: -172.525637 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -455.241978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.241978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.241978 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -130.451 Base-Backbone interact. energy: 2.016 local terms energy: -180.325978 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -242.113329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.113329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.113329 (E_RNA) where: Base-Base interactions energy: -80.521 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.493 local terms energy: -161.099461 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -236.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.698097 (E_RNA) where: Base-Base interactions energy: -90.301 where: short stacking energy: -64.895 Base-Backbone interact. energy: 1.784 local terms energy: -148.180635 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -873.550213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.550213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.550213 (E_RNA) where: Base-Base interactions energy: -601.052 where: short stacking energy: -263.528 Base-Backbone interact. energy: -2.294 local terms energy: -270.204522 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -869.244741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.244741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.244741 (E_RNA) where: Base-Base interactions energy: -603.614 where: short stacking energy: -253.220 Base-Backbone interact. energy: -0.396 local terms energy: -265.234066 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -774.584906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.584906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.584906 (E_RNA) where: Base-Base interactions energy: -534.422 where: short stacking energy: -247.310 Base-Backbone interact. energy: -0.811 local terms energy: -239.352478 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -749.134923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.134923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.134923 (E_RNA) where: Base-Base interactions energy: -515.531 where: short stacking energy: -223.636 Base-Backbone interact. energy: -1.188 local terms energy: -232.416189 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -64.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -652.013960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.013960 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.357 local terms energy: -233.182342 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -618.690848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690848 (E_RNA) where: Base-Base interactions energy: -399.292 where: short stacking energy: -178.430 Base-Backbone interact. energy: -2.416 local terms energy: -216.981949 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -509.311318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.311318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.311318 (E_RNA) where: Base-Base interactions energy: -326.162 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.567 local terms energy: -182.582131 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -480.125591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125591 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.862 local terms energy: -174.364311 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -222.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038855 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.808 local terms energy: -133.298342 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -210.983326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.983326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.983326 (E_RNA) where: Base-Base interactions energy: -71.728 where: short stacking energy: -66.000 Base-Backbone interact. energy: -0.845 local terms energy: -138.409973 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -870.878817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.878817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.878817 (E_RNA) where: Base-Base interactions energy: -609.015 where: short stacking energy: -265.437 Base-Backbone interact. energy: -0.924 local terms energy: -260.939598 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -79.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -866.920128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.920128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.920128 (E_RNA) where: Base-Base interactions energy: -599.757 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.086 local terms energy: -267.077464 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -763.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.302578 (E_RNA) where: Base-Base interactions energy: -515.700 where: short stacking energy: -234.035 Base-Backbone interact. energy: -2.293 local terms energy: -245.310300 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -737.174785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.174785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.174785 (E_RNA) where: Base-Base interactions energy: -492.450 where: short stacking energy: -214.028 Base-Backbone interact. energy: -0.257 local terms energy: -244.466870 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -629.854662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.854662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.854662 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -187.818 Base-Backbone interact. energy: -0.016 local terms energy: -214.731820 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -626.308126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.308126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.308126 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -184.347 Base-Backbone interact. energy: 0.269 local terms energy: -220.132067 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -493.283904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.283904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283904 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.226 local terms energy: -171.648967 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -469.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065306 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -152.897 Base-Backbone interact. energy: 5.151 local terms energy: -171.112475 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -232.861652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.861652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.861652 (E_RNA) where: Base-Base interactions energy: -90.592 where: short stacking energy: -69.621 Base-Backbone interact. energy: -0.873 local terms energy: -141.396298 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -192.464595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.464595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464595 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -54.054 Base-Backbone interact. energy: 0.982 local terms energy: -130.591596 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: 12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -877.054740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.054740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.054740 (E_RNA) where: Base-Base interactions energy: -618.809 where: short stacking energy: -258.211 Base-Backbone interact. energy: -0.017 local terms energy: -258.228534 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -844.452056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.452056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.452056 (E_RNA) where: Base-Base interactions energy: -589.507 where: short stacking energy: -254.594 Base-Backbone interact. energy: 0.222 local terms energy: -255.166458 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -74.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -767.782605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.782605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.782605 (E_RNA) where: Base-Base interactions energy: -520.628 where: short stacking energy: -228.678 Base-Backbone interact. energy: -0.373 local terms energy: -246.781693 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -742.336508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.336508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.336508 (E_RNA) where: Base-Base interactions energy: -518.711 where: short stacking energy: -230.584 Base-Backbone interact. energy: -0.816 local terms energy: -222.810276 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -639.628272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628272 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -193.412 Base-Backbone interact. energy: 0.974 local terms energy: -228.590411 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -602.321456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321456 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -176.104 Base-Backbone interact. energy: 0.086 local terms energy: -197.998128 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -527.376861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376861 (E_RNA) where: Base-Base interactions energy: -338.454 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.568 local terms energy: -188.354728 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -441.832339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832339 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -126.244 Base-Backbone interact. energy: 0.155 local terms energy: -185.510888 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -225.932892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.932892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932892 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -65.928 Base-Backbone interact. energy: 1.020 local terms energy: -152.875071 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: 3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -220.011944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.011944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.011944 (E_RNA) where: Base-Base interactions energy: -101.292 where: short stacking energy: -57.961 Base-Backbone interact. energy: -1.408 local terms energy: -117.312630 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: 15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -885.725163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.725163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.725163 (E_RNA) where: Base-Base interactions energy: -605.452 where: short stacking energy: -262.101 Base-Backbone interact. energy: -1.912 local terms energy: -278.361043 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -854.518922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.518922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.518922 (E_RNA) where: Base-Base interactions energy: -605.621 where: short stacking energy: -265.063 Base-Backbone interact. energy: -0.971 local terms energy: -247.927083 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -85.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -750.190555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.190555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.190555 (E_RNA) where: Base-Base interactions energy: -509.985 where: short stacking energy: -225.694 Base-Backbone interact. energy: -0.441 local terms energy: -239.764837 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -68.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -756.650306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.650306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.650306 (E_RNA) where: Base-Base interactions energy: -528.709 where: short stacking energy: -221.898 Base-Backbone interact. energy: -1.292 local terms energy: -226.649191 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -650.893979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.893979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.893979 (E_RNA) where: Base-Base interactions energy: -431.695 where: short stacking energy: -200.608 Base-Backbone interact. energy: -0.663 local terms energy: -218.536220 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -59.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -596.930447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.930447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930447 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -176.218 Base-Backbone interact. energy: -1.932 local terms energy: -211.188776 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -496.052368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052368 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -152.765 Base-Backbone interact. energy: -1.457 local terms energy: -177.304127 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -445.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.009870 (E_RNA) where: Base-Base interactions energy: -275.808 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.460 local terms energy: -168.741671 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -201.916983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.916983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.916983 (E_RNA) where: Base-Base interactions energy: -75.359 where: short stacking energy: -62.870 Base-Backbone interact. energy: -1.033 local terms energy: -125.524731 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -204.629108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.629108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629108 (E_RNA) where: Base-Base interactions energy: -78.567 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.144 local terms energy: -125.918306 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -888.410414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.410414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.410414 (E_RNA) where: Base-Base interactions energy: -620.464 where: short stacking energy: -261.300 Base-Backbone interact. energy: -0.782 local terms energy: -267.164850 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -82.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -870.582333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.582333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.582333 (E_RNA) where: Base-Base interactions energy: -604.926 where: short stacking energy: -267.029 Base-Backbone interact. energy: -0.875 local terms energy: -264.780818 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -780.259065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.259065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.259065 (E_RNA) where: Base-Base interactions energy: -548.007 where: short stacking energy: -232.724 Base-Backbone interact. energy: -1.185 local terms energy: -231.066570 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -740.094310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.094310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.094310 (E_RNA) where: Base-Base interactions energy: -508.123 where: short stacking energy: -228.738 Base-Backbone interact. energy: -0.501 local terms energy: -231.470340 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -668.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.973800 (E_RNA) where: Base-Base interactions energy: -452.023 where: short stacking energy: -192.305 Base-Backbone interact. energy: -0.015 local terms energy: -216.935823 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -584.449974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.449974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449974 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -189.210 Base-Backbone interact. energy: -1.802 local terms energy: -195.729276 where: bonds (distance) C4'-P energy: -46.235 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -447.040953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.040953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.040953 (E_RNA) where: Base-Base interactions energy: -273.938 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.838 local terms energy: -173.940190 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -478.279001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.279001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.279001 (E_RNA) where: Base-Base interactions energy: -297.370 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.874 local terms energy: -180.035300 where: bonds (distance) C4'-P energy: -37.182 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -240.901584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.901584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.901584 (E_RNA) where: Base-Base interactions energy: -109.492 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.826 local terms energy: -130.583158 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -236.160139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.160139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.160139 (E_RNA) where: Base-Base interactions energy: -93.994 where: short stacking energy: -75.501 Base-Backbone interact. energy: 0.856 local terms energy: -143.022257 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -886.098626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.098626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.098626 (E_RNA) where: Base-Base interactions energy: -615.872 where: short stacking energy: -261.029 Base-Backbone interact. energy: -1.627 local terms energy: -268.599962 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -862.619422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.619422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.619422 (E_RNA) where: Base-Base interactions energy: -593.669 where: short stacking energy: -264.272 Base-Backbone interact. energy: -0.557 local terms energy: -268.394154 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -85.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -776.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.630349 (E_RNA) where: Base-Base interactions energy: -535.443 where: short stacking energy: -236.105 Base-Backbone interact. energy: -0.377 local terms energy: -240.809817 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -72.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -734.885153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.885153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.885153 (E_RNA) where: Base-Base interactions energy: -497.317 where: short stacking energy: -216.402 Base-Backbone interact. energy: -1.835 local terms energy: -235.733155 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -686.567931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.567931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.567931 (E_RNA) where: Base-Base interactions energy: -470.258 where: short stacking energy: -211.384 Base-Backbone interact. energy: -0.834 local terms energy: -215.475489 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -595.453199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453199 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -185.994 Base-Backbone interact. energy: -1.482 local terms energy: -218.703573 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -59.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -459.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.481146 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -143.318 Base-Backbone interact. energy: 0.064 local terms energy: -175.061624 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -493.507726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.507726 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -151.790 Base-Backbone interact. energy: 0.615 local terms energy: -176.968168 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -231.014489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.014489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.014489 (E_RNA) where: Base-Base interactions energy: -86.491 where: short stacking energy: -49.349 Base-Backbone interact. energy: -1.269 local terms energy: -143.254513 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -198.446630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.446630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.446630 (E_RNA) where: Base-Base interactions energy: -62.090 where: short stacking energy: -60.203 Base-Backbone interact. energy: 0.014 local terms energy: -136.370646 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: 5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -864.092732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.092732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.092732 (E_RNA) where: Base-Base interactions energy: -599.602 where: short stacking energy: -263.837 Base-Backbone interact. energy: -1.317 local terms energy: -263.173779 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -81.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -875.758717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.758717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.758717 (E_RNA) where: Base-Base interactions energy: -605.651 where: short stacking energy: -261.012 Base-Backbone interact. energy: -1.753 local terms energy: -268.354606 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -774.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.373553 (E_RNA) where: Base-Base interactions energy: -517.689 where: short stacking energy: -232.684 Base-Backbone interact. energy: -0.668 local terms energy: -256.016576 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -769.065900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.065900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.065900 (E_RNA) where: Base-Base interactions energy: -527.458 where: short stacking energy: -218.203 Base-Backbone interact. energy: -2.431 local terms energy: -239.177527 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -672.011592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.011592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.011592 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -199.673 Base-Backbone interact. energy: -0.661 local terms energy: -220.304482 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -600.587673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587673 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -199.594 Base-Backbone interact. energy: -0.410 local terms energy: -219.335937 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920556 (E_RNA) where: Base-Base interactions energy: -334.012 where: short stacking energy: -160.117 Base-Backbone interact. energy: -1.402 local terms energy: -187.506696 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -436.023100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.023100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.023100 (E_RNA) where: Base-Base interactions energy: -267.315 where: short stacking energy: -126.135 Base-Backbone interact. energy: -1.042 local terms energy: -167.666159 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -237.146939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.146939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.146939 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -71.217 Base-Backbone interact. energy: 0.752 local terms energy: -141.282129 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -205.627759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.627759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.627759 (E_RNA) where: Base-Base interactions energy: -55.060 where: short stacking energy: -51.881 Base-Backbone interact. energy: -3.220 local terms energy: -147.348460 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: 8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -860.340802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.340802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.340802 (E_RNA) where: Base-Base interactions energy: -591.258 where: short stacking energy: -254.357 Base-Backbone interact. energy: -2.771 local terms energy: -266.311770 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -866.810535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.810535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.810535 (E_RNA) where: Base-Base interactions energy: -614.757 where: short stacking energy: -261.615 Base-Backbone interact. energy: -1.189 local terms energy: -250.864390 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -767.067288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.067288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.067288 (E_RNA) where: Base-Base interactions energy: -514.317 where: short stacking energy: -221.906 Base-Backbone interact. energy: -0.631 local terms energy: -252.118778 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -772.009883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.009883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.009883 (E_RNA) where: Base-Base interactions energy: -539.035 where: short stacking energy: -238.826 Base-Backbone interact. energy: -0.713 local terms energy: -232.261904 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -689.202153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.202153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.202153 (E_RNA) where: Base-Base interactions energy: -478.138 where: short stacking energy: -208.809 Base-Backbone interact. energy: 2.117 local terms energy: -213.180858 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -46.886 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -581.416879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.416879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416879 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -184.882 Base-Backbone interact. energy: -0.213 local terms energy: -202.140799 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -519.047973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.047973 (E_RNA) where: Base-Base interactions energy: -333.860 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.579 local terms energy: -184.609393 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -428.990413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990413 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -125.549 Base-Backbone interact. energy: -0.557 local terms energy: -171.786240 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -244.289440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.289440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.289440 (E_RNA) where: Base-Base interactions energy: -87.263 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.056 local terms energy: -156.970740 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -208.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.297744 (E_RNA) where: Base-Base interactions energy: -74.020 where: short stacking energy: -60.780 Base-Backbone interact. energy: 0.104 local terms energy: -134.381623 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -891.167288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.167288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.167288 (E_RNA) where: Base-Base interactions energy: -617.681 where: short stacking energy: -259.718 Base-Backbone interact. energy: -1.810 local terms energy: -271.676437 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -83.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -853.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.485070 (E_RNA) where: Base-Base interactions energy: -590.917 where: short stacking energy: -250.743 Base-Backbone interact. energy: -1.805 local terms energy: -260.763036 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -748.143104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.143104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.143104 (E_RNA) where: Base-Base interactions energy: -507.012 where: short stacking energy: -216.476 Base-Backbone interact. energy: 0.042 local terms energy: -241.172621 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -753.626165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.626165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.626165 (E_RNA) where: Base-Base interactions energy: -517.914 where: short stacking energy: -235.221 Base-Backbone interact. energy: 0.276 local terms energy: -235.988232 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -678.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.511153 (E_RNA) where: Base-Base interactions energy: -467.487 where: short stacking energy: -211.321 Base-Backbone interact. energy: -0.627 local terms energy: -210.397437 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -580.609140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609140 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.336 local terms energy: -214.861303 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -418.419222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.419222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.419222 (E_RNA) where: Base-Base interactions energy: -249.272 where: short stacking energy: -128.634 Base-Backbone interact. energy: -0.514 local terms energy: -168.633172 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -458.390524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.390524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.390524 (E_RNA) where: Base-Base interactions energy: -295.234 where: short stacking energy: -143.821 Base-Backbone interact. energy: 0.449 local terms energy: -163.605023 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -207.249352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.249352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.249352 (E_RNA) where: Base-Base interactions energy: -73.592 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.296 local terms energy: -133.361504 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -198.752085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.752085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.752085 (E_RNA) where: Base-Base interactions energy: -68.433 where: short stacking energy: -58.882 Base-Backbone interact. energy: -1.313 local terms energy: -129.005575 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -879.413080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.413080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.413080 (E_RNA) where: Base-Base interactions energy: -614.562 where: short stacking energy: -268.748 Base-Backbone interact. energy: -1.312 local terms energy: -263.539284 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -856.207614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.207614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.207614 (E_RNA) where: Base-Base interactions energy: -597.006 where: short stacking energy: -258.825 Base-Backbone interact. energy: -0.356 local terms energy: -258.846061 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -763.823451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.823451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.823451 (E_RNA) where: Base-Base interactions energy: -513.300 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.297 local terms energy: -250.226268 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -730.442124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.442124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.442124 (E_RNA) where: Base-Base interactions energy: -503.703 where: short stacking energy: -210.994 Base-Backbone interact. energy: 2.073 local terms energy: -228.812070 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -687.993953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.993953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.993953 (E_RNA) where: Base-Base interactions energy: -452.939 where: short stacking energy: -207.019 Base-Backbone interact. energy: -0.182 local terms energy: -234.873490 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -62.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -565.021435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021435 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.292 local terms energy: -192.748058 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -412.511207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.511207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511207 (E_RNA) where: Base-Base interactions energy: -243.790 where: short stacking energy: -114.541 Base-Backbone interact. energy: -1.162 local terms energy: -167.558631 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -453.491955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491955 (E_RNA) where: Base-Base interactions energy: -282.810 where: short stacking energy: -121.036 Base-Backbone interact. energy: -1.314 local terms energy: -169.368719 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -209.267355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.267355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.267355 (E_RNA) where: Base-Base interactions energy: -74.244 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.980 local terms energy: -134.044135 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: 5.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -192.876571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.876571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.876571 (E_RNA) where: Base-Base interactions energy: -83.168 where: short stacking energy: -57.002 Base-Backbone interact. energy: -1.849 local terms energy: -107.860464 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: 6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -901.589413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.589413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.589413 (E_RNA) where: Base-Base interactions energy: -621.282 where: short stacking energy: -275.737 Base-Backbone interact. energy: -0.655 local terms energy: -279.651672 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -87.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -860.883514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.883514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.883514 (E_RNA) where: Base-Base interactions energy: -596.233 where: short stacking energy: -255.169 Base-Backbone interact. energy: -1.432 local terms energy: -263.218623 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -760.374814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.374814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.374814 (E_RNA) where: Base-Base interactions energy: -511.966 where: short stacking energy: -224.947 Base-Backbone interact. energy: -1.282 local terms energy: -247.126814 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -754.629396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.629396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.629396 (E_RNA) where: Base-Base interactions energy: -516.720 where: short stacking energy: -222.702 Base-Backbone interact. energy: -0.384 local terms energy: -237.526109 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -689.817652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.817652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.817652 (E_RNA) where: Base-Base interactions energy: -457.655 where: short stacking energy: -206.699 Base-Backbone interact. energy: -0.110 local terms energy: -232.053471 where: bonds (distance) C4'-P energy: -43.467 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -568.504724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504724 (E_RNA) where: Base-Base interactions energy: -369.897 where: short stacking energy: -165.697 Base-Backbone interact. energy: 3.539 local terms energy: -202.145877 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -475.881296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.881296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881296 (E_RNA) where: Base-Base interactions energy: -292.497 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.879 local terms energy: -182.505574 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -424.466872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.466872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.466872 (E_RNA) where: Base-Base interactions energy: -256.934 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.571 local terms energy: -166.962120 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -249.026775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.026775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.026775 (E_RNA) where: Base-Base interactions energy: -108.729 where: short stacking energy: -76.872 Base-Backbone interact. energy: 0.028 local terms energy: -140.325294 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: 5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -199.420249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.420249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.420249 (E_RNA) where: Base-Base interactions energy: -63.551 where: short stacking energy: -57.786 Base-Backbone interact. energy: -1.589 local terms energy: -134.279591 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -891.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.690469 (E_RNA) where: Base-Base interactions energy: -633.884 where: short stacking energy: -266.959 Base-Backbone interact. energy: -0.745 local terms energy: -257.060815 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -84.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -768.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.810604 (E_RNA) where: Base-Base interactions energy: -526.278 where: short stacking energy: -237.199 Base-Backbone interact. energy: -0.963 local terms energy: -241.569298 where: bonds (distance) C4'-P energy: -34.994 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -840.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.551807 (E_RNA) where: Base-Base interactions energy: -578.782 where: short stacking energy: -254.200 Base-Backbone interact. energy: 0.125 local terms energy: -261.895251 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -698.798527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.798527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.798527 (E_RNA) where: Base-Base interactions energy: -463.517 where: short stacking energy: -210.516 Base-Backbone interact. energy: -1.351 local terms energy: -233.930065 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -56.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -749.150990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.150990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.150990 (E_RNA) where: Base-Base interactions energy: -512.713 where: short stacking energy: -220.328 Base-Backbone interact. energy: -2.151 local terms energy: -234.286537 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -564.353604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353604 (E_RNA) where: Base-Base interactions energy: -354.101 where: short stacking energy: -179.876 Base-Backbone interact. energy: -2.053 local terms energy: -208.199759 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -503.502578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.502578 (E_RNA) where: Base-Base interactions energy: -324.741 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.526 local terms energy: -178.236326 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -421.362095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.362095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.362095 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -124.868 Base-Backbone interact. energy: -1.538 local terms energy: -161.548722 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -200.882580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.882580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.882580 (E_RNA) where: Base-Base interactions energy: -73.537 where: short stacking energy: -50.437 Base-Backbone interact. energy: -0.761 local terms energy: -126.584793 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -196.769048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.769048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.769048 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -61.882 Base-Backbone interact. energy: 2.062 local terms energy: -131.480379 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -902.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.167065 (E_RNA) where: Base-Base interactions energy: -622.492 where: short stacking energy: -270.159 Base-Backbone interact. energy: -0.267 local terms energy: -279.408402 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -787.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.917208 (E_RNA) where: Base-Base interactions energy: -539.463 where: short stacking energy: -242.157 Base-Backbone interact. energy: -0.331 local terms energy: -248.123748 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -826.723448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.723448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.723448 (E_RNA) where: Base-Base interactions energy: -577.020 where: short stacking energy: -251.578 Base-Backbone interact. energy: -0.863 local terms energy: -248.840453 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -727.006627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.006627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.006627 (E_RNA) where: Base-Base interactions energy: -494.204 where: short stacking energy: -230.160 Base-Backbone interact. energy: -0.284 local terms energy: -232.518121 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -742.750714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.750714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.750714 (E_RNA) where: Base-Base interactions energy: -516.083 where: short stacking energy: -230.302 Base-Backbone interact. energy: -0.278 local terms energy: -226.389937 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.679 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -560.500678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500678 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -168.339 Base-Backbone interact. energy: 0.395 local terms energy: -191.384116 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -534.201512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201512 (E_RNA) where: Base-Base interactions energy: -341.548 where: short stacking energy: -158.425 Base-Backbone interact. energy: -2.204 local terms energy: -190.449254 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -418.848137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.848137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.848137 (E_RNA) where: Base-Base interactions energy: -248.370 where: short stacking energy: -111.500 Base-Backbone interact. energy: 0.975 local terms energy: -171.453167 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -222.223375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.223375 (E_RNA) where: Base-Base interactions energy: -65.973 where: short stacking energy: -54.774 Base-Backbone interact. energy: -0.543 local terms energy: -155.707769 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -199.963094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.963094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.963094 (E_RNA) where: Base-Base interactions energy: -91.527 where: short stacking energy: -68.903 Base-Backbone interact. energy: 1.327 local terms energy: -109.762373 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -899.144051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.144051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.144051 (E_RNA) where: Base-Base interactions energy: -617.734 where: short stacking energy: -269.587 Base-Backbone interact. energy: -0.517 local terms energy: -280.892259 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -850.996558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.996558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.996558 (E_RNA) where: Base-Base interactions energy: -589.754 where: short stacking energy: -253.935 Base-Backbone interact. energy: -0.467 local terms energy: -260.776156 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -762.360705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.360705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.360705 (E_RNA) where: Base-Base interactions energy: -520.924 where: short stacking energy: -230.530 Base-Backbone interact. energy: -2.426 local terms energy: -239.011508 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -745.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.291626 (E_RNA) where: Base-Base interactions energy: -515.171 where: short stacking energy: -222.169 Base-Backbone interact. energy: -1.488 local terms energy: -228.632535 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -734.325948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.325948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.325948 (E_RNA) where: Base-Base interactions energy: -497.115 where: short stacking energy: -217.856 Base-Backbone interact. energy: 1.753 local terms energy: -238.964604 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -65.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -545.286402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286402 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.888 local terms energy: -201.284085 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -524.667894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.667894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.667894 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -167.956 Base-Backbone interact. energy: -1.035 local terms energy: -167.023635 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -421.106513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.106513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.106513 (E_RNA) where: Base-Base interactions energy: -272.056 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.629 local terms energy: -148.421720 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -226.221188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.221188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.221188 (E_RNA) where: Base-Base interactions energy: -78.554 where: short stacking energy: -52.010 Base-Backbone interact. energy: -0.658 local terms energy: -147.009921 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -215.032913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.032913 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -73.778 Base-Backbone interact. energy: 2.135 local terms energy: -138.471742 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -877.874608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.874608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.874608 (E_RNA) where: Base-Base interactions energy: -603.849 where: short stacking energy: -259.923 Base-Backbone interact. energy: -1.007 local terms energy: -273.019193 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -83.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -872.816609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.816609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.816609 (E_RNA) where: Base-Base interactions energy: -600.672 where: short stacking energy: -269.365 Base-Backbone interact. energy: -0.254 local terms energy: -271.890857 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -83.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -764.101065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.101065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.101065 (E_RNA) where: Base-Base interactions energy: -533.254 where: short stacking energy: -233.979 Base-Backbone interact. energy: -0.905 local terms energy: -229.942079 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -728.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.632342 (E_RNA) where: Base-Base interactions energy: -499.242 where: short stacking energy: -220.344 Base-Backbone interact. energy: -0.370 local terms energy: -229.020360 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -748.523850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.523850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.523850 (E_RNA) where: Base-Base interactions energy: -515.306 where: short stacking energy: -209.084 Base-Backbone interact. energy: 0.380 local terms energy: -233.597680 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.653745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653745 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -180.707 Base-Backbone interact. energy: -1.522 local terms energy: -206.648442 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -515.574937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574937 (E_RNA) where: Base-Base interactions energy: -321.882 where: short stacking energy: -149.468 Base-Backbone interact. energy: -1.153 local terms energy: -192.540566 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -403.066900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.066900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066900 (E_RNA) where: Base-Base interactions energy: -245.713 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.839 local terms energy: -156.515134 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -209.926570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.926570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.926570 (E_RNA) where: Base-Base interactions energy: -67.764 where: short stacking energy: -62.936 Base-Backbone interact. energy: 0.863 local terms energy: -143.025702 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -184.329401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.329401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.329401 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.393 local terms energy: -117.306368 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -877.722150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.722150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.722150 (E_RNA) where: Base-Base interactions energy: -612.598 where: short stacking energy: -268.680 Base-Backbone interact. energy: -0.297 local terms energy: -264.827214 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -80.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -885.366391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.366391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.366391 (E_RNA) where: Base-Base interactions energy: -614.075 where: short stacking energy: -267.521 Base-Backbone interact. energy: -0.735 local terms energy: -270.556223 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -769.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.971469 (E_RNA) where: Base-Base interactions energy: -524.556 where: short stacking energy: -230.619 Base-Backbone interact. energy: -1.066 local terms energy: -244.349660 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -797.893042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.893042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.893042 (E_RNA) where: Base-Base interactions energy: -561.640 where: short stacking energy: -218.850 Base-Backbone interact. energy: -1.043 local terms energy: -235.209633 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -708.829297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.829297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.829297 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -217.406 Base-Backbone interact. energy: 0.362 local terms energy: -226.050104 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -571.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768070 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.898 local terms energy: -213.272016 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -522.414492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.414492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.414492 (E_RNA) where: Base-Base interactions energy: -337.117 where: short stacking energy: -155.456 Base-Backbone interact. energy: 0.253 local terms energy: -185.550966 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -398.985030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.985030 (E_RNA) where: Base-Base interactions energy: -234.281 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.538 local terms energy: -164.166182 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -235.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.360203 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -54.067 Base-Backbone interact. energy: -1.202 local terms energy: -139.176935 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -207.520645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520645 (E_RNA) where: Base-Base interactions energy: -63.442 where: short stacking energy: -61.514 Base-Backbone interact. energy: -1.124 local terms energy: -142.953949 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -882.278210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.278210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.278210 (E_RNA) where: Base-Base interactions energy: -613.473 where: short stacking energy: -255.119 Base-Backbone interact. energy: -2.326 local terms energy: -266.479306 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -858.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.721117 (E_RNA) where: Base-Base interactions energy: -588.175 where: short stacking energy: -264.113 Base-Backbone interact. energy: -0.010 local terms energy: -270.535465 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -79.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -826.445773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.445773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.445773 (E_RNA) where: Base-Base interactions energy: -573.952 where: short stacking energy: -241.697 Base-Backbone interact. energy: -1.054 local terms energy: -251.439757 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -772.661156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.661156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.661156 (E_RNA) where: Base-Base interactions energy: -535.359 where: short stacking energy: -217.831 Base-Backbone interact. energy: -0.335 local terms energy: -236.966972 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -67.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -685.219582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.219582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.219582 (E_RNA) where: Base-Base interactions energy: -479.263 where: short stacking energy: -191.295 Base-Backbone interact. energy: -0.366 local terms energy: -205.590237 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.905990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.905990 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -177.031 Base-Backbone interact. energy: 1.166 local terms energy: -206.494384 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -534.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577032 (E_RNA) where: Base-Base interactions energy: -346.130 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.256 local terms energy: -188.191061 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -413.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.890837 (E_RNA) where: Base-Base interactions energy: -248.064 where: short stacking energy: -110.247 Base-Backbone interact. energy: 1.478 local terms energy: -167.305370 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -229.484316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.484316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.484316 (E_RNA) where: Base-Base interactions energy: -77.513 where: short stacking energy: -45.571 Base-Backbone interact. energy: 4.177 local terms energy: -156.147969 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -209.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.644009 (E_RNA) where: Base-Base interactions energy: -69.377 where: short stacking energy: -53.929 Base-Backbone interact. energy: 0.014 local terms energy: -140.280775 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -882.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.908171 (E_RNA) where: Base-Base interactions energy: -614.541 where: short stacking energy: -268.222 Base-Backbone interact. energy: -1.805 local terms energy: -266.562092 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -83.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -839.170981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.170981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.170981 (E_RNA) where: Base-Base interactions energy: -575.437 where: short stacking energy: -234.559 Base-Backbone interact. energy: -1.513 local terms energy: -262.220401 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -824.238959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.238959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.238959 (E_RNA) where: Base-Base interactions energy: -571.939 where: short stacking energy: -233.971 Base-Backbone interact. energy: -1.208 local terms energy: -251.092144 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -783.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.260923 (E_RNA) where: Base-Base interactions energy: -532.047 where: short stacking energy: -238.259 Base-Backbone interact. energy: 0.502 local terms energy: -251.715812 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -76.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -693.232499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.232499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.232499 (E_RNA) where: Base-Base interactions energy: -457.345 where: short stacking energy: -196.532 Base-Backbone interact. energy: -1.924 local terms energy: -233.963478 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -551.337935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.337935 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -168.740 Base-Backbone interact. energy: -1.119 local terms energy: -201.383367 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -539.264290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264290 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -162.322 Base-Backbone interact. energy: 1.989 local terms energy: -195.057506 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -414.882905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.882905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882905 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -112.874 Base-Backbone interact. energy: -1.190 local terms energy: -170.556610 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -223.586687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.586687 (E_RNA) where: Base-Base interactions energy: -81.303 where: short stacking energy: -50.285 Base-Backbone interact. energy: -0.796 local terms energy: -141.487398 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -218.351132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.351132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.351132 (E_RNA) where: Base-Base interactions energy: -81.923 where: short stacking energy: -57.900 Base-Backbone interact. energy: 0.642 local terms energy: -137.071047 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -890.731641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.731641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.731641 (E_RNA) where: Base-Base interactions energy: -620.489 where: short stacking energy: -269.373 Base-Backbone interact. energy: -0.729 local terms energy: -269.512913 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -853.742924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.742924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.742924 (E_RNA) where: Base-Base interactions energy: -606.619 where: short stacking energy: -236.535 Base-Backbone interact. energy: -1.739 local terms energy: -245.384960 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -75.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -839.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.645352 (E_RNA) where: Base-Base interactions energy: -571.717 where: short stacking energy: -245.297 Base-Backbone interact. energy: -0.586 local terms energy: -267.341631 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -78.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -733.781498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.781498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.781498 (E_RNA) where: Base-Base interactions energy: -504.575 where: short stacking energy: -214.922 Base-Backbone interact. energy: -1.351 local terms energy: -227.855685 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -724.645020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.645020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.645020 (E_RNA) where: Base-Base interactions energy: -503.801 where: short stacking energy: -227.121 Base-Backbone interact. energy: -2.191 local terms energy: -218.653174 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.229302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.229302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.229302 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -149.948 Base-Backbone interact. energy: -2.745 local terms energy: -206.828019 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -461.380181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.380181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.380181 (E_RNA) where: Base-Base interactions energy: -278.192 where: short stacking energy: -108.744 Base-Backbone interact. energy: 1.211 local terms energy: -184.399280 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -467.605282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.605282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.605282 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.610 local terms energy: -168.389134 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -219.418884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.418884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.418884 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -59.074 Base-Backbone interact. energy: -0.531 local terms energy: -133.897518 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: 9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -203.752929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.752929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.752929 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.658 local terms energy: -132.869914 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -878.663831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.663831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.663831 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -264.294 Base-Backbone interact. energy: -0.221 local terms energy: -269.527679 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -86.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -857.619179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.619179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.619179 (E_RNA) where: Base-Base interactions energy: -608.074 where: short stacking energy: -254.311 Base-Backbone interact. energy: -0.314 local terms energy: -249.230670 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -795.459424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.459424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.459424 (E_RNA) where: Base-Base interactions energy: -558.783 where: short stacking energy: -231.230 Base-Backbone interact. energy: -0.048 local terms energy: -236.628085 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -73.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -733.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.307079 (E_RNA) where: Base-Base interactions energy: -510.083 where: short stacking energy: -218.652 Base-Backbone interact. energy: -0.348 local terms energy: -222.876405 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -714.751265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.751265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.751265 (E_RNA) where: Base-Base interactions energy: -477.509 where: short stacking energy: -201.058 Base-Backbone interact. energy: -2.681 local terms energy: -234.561394 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -544.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879830 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -157.973 Base-Backbone interact. energy: -1.502 local terms energy: -200.819969 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -453.472382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.472382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.472382 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -135.777 Base-Backbone interact. energy: -1.141 local terms energy: -186.928860 where: bonds (distance) C4'-P energy: -36.709 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -408.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.287193 (E_RNA) where: Base-Base interactions energy: -229.303 where: short stacking energy: -121.235 Base-Backbone interact. energy: -1.507 local terms energy: -177.477156 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -220.561631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.561631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.561631 (E_RNA) where: Base-Base interactions energy: -79.263 where: short stacking energy: -66.046 Base-Backbone interact. energy: 1.348 local terms energy: -142.646550 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -212.487188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.487188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.487188 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -67.702 Base-Backbone interact. energy: 0.396 local terms energy: -144.495518 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -858.500527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.500527 (E_RNA) where: Base-Base interactions energy: -595.321 where: short stacking energy: -248.804 Base-Backbone interact. energy: -2.280 local terms energy: -260.899528 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -75.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -864.811899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.811899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.811899 (E_RNA) where: Base-Base interactions energy: -607.357 where: short stacking energy: -257.959 Base-Backbone interact. energy: 0.337 local terms energy: -257.791839 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -82.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -837.223446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.223446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.223446 (E_RNA) where: Base-Base interactions energy: -582.795 where: short stacking energy: -252.846 Base-Backbone interact. energy: -0.798 local terms energy: -253.630300 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -738.228812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.228812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.228812 (E_RNA) where: Base-Base interactions energy: -510.490 where: short stacking energy: -230.056 Base-Backbone interact. energy: -1.239 local terms energy: -226.500190 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -720.847342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.847342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.847342 (E_RNA) where: Base-Base interactions energy: -487.807 where: short stacking energy: -204.213 Base-Backbone interact. energy: -0.783 local terms energy: -232.257159 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -538.261169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.261169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261169 (E_RNA) where: Base-Base interactions energy: -337.523 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.869 local terms energy: -199.869348 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -445.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.824617 (E_RNA) where: Base-Base interactions energy: -273.791 where: short stacking energy: -144.797 Base-Backbone interact. energy: 1.632 local terms energy: -173.665681 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -431.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.711981 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -124.561 Base-Backbone interact. energy: -1.207 local terms energy: -165.344271 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -294.218545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.218545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.218545 (E_RNA) where: Base-Base interactions energy: -177.697 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.779 local terms energy: -115.742689 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -204.999102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999102 (E_RNA) where: Base-Base interactions energy: -71.460 where: short stacking energy: -62.951 Base-Backbone interact. energy: 0.341 local terms energy: -133.879762 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -871.428540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.428540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.428540 (E_RNA) where: Base-Base interactions energy: -607.434 where: short stacking energy: -251.086 Base-Backbone interact. energy: -0.838 local terms energy: -263.156899 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -847.060179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.060179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.060179 (E_RNA) where: Base-Base interactions energy: -598.370 where: short stacking energy: -258.041 Base-Backbone interact. energy: -0.633 local terms energy: -248.057890 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -78.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -840.676230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.676230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.676230 (E_RNA) where: Base-Base interactions energy: -596.832 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.194 local terms energy: -243.650228 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -728.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.065707 (E_RNA) where: Base-Base interactions energy: -499.659 where: short stacking energy: -211.840 Base-Backbone interact. energy: -0.746 local terms energy: -227.661084 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -747.367274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.367274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.367274 (E_RNA) where: Base-Base interactions energy: -511.894 where: short stacking energy: -225.507 Base-Backbone interact. energy: -1.676 local terms energy: -233.797021 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -537.845698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845698 (E_RNA) where: Base-Base interactions energy: -338.799 where: short stacking energy: -155.838 Base-Backbone interact. energy: -2.335 local terms energy: -196.712492 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -485.951501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.951501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.951501 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.590 local terms energy: -200.961716 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -323.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.942715 (E_RNA) where: Base-Base interactions energy: -179.896 where: short stacking energy: -96.503 Base-Backbone interact. energy: 3.899 local terms energy: -147.945397 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -391.561236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561236 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -113.834 Base-Backbone interact. energy: 2.303 local terms energy: -156.178802 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -194.516078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.516078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.516078 (E_RNA) where: Base-Base interactions energy: -71.321 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.925 local terms energy: -122.270184 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: 4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -870.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.959995 (E_RNA) where: Base-Base interactions energy: -603.428 where: short stacking energy: -249.186 Base-Backbone interact. energy: -1.590 local terms energy: -265.941834 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -76.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -861.646253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.646253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.646253 (E_RNA) where: Base-Base interactions energy: -604.045 where: short stacking energy: -266.847 Base-Backbone interact. energy: -0.125 local terms energy: -257.476144 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -84.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -849.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.342712 (E_RNA) where: Base-Base interactions energy: -595.650 where: short stacking energy: -252.833 Base-Backbone interact. energy: -0.529 local terms energy: -253.163749 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -751.595375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.595375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.595375 (E_RNA) where: Base-Base interactions energy: -498.575 where: short stacking energy: -215.841 Base-Backbone interact. energy: -1.784 local terms energy: -251.236671 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -69.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -733.883629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.883629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.883629 (E_RNA) where: Base-Base interactions energy: -495.974 where: short stacking energy: -210.281 Base-Backbone interact. energy: -0.073 local terms energy: -237.836471 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -541.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667223 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -157.610 Base-Backbone interact. energy: -2.318 local terms energy: -203.045199 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -44.207 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -534.066171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.066171 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -155.858 Base-Backbone interact. energy: -1.056 local terms energy: -185.560975 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -345.876136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.876136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.876136 (E_RNA) where: Base-Base interactions energy: -186.417 where: short stacking energy: -100.553 Base-Backbone interact. energy: 2.438 local terms energy: -161.897143 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -393.773655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.773655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.773655 (E_RNA) where: Base-Base interactions energy: -231.325 where: short stacking energy: -114.940 Base-Backbone interact. energy: 0.782 local terms energy: -163.230885 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -228.043929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.043929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043929 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -86.512 Base-Backbone interact. energy: 3.117 local terms energy: -141.653479 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -858.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.699474 (E_RNA) where: Base-Base interactions energy: -601.934 where: short stacking energy: -257.978 Base-Backbone interact. energy: -1.706 local terms energy: -255.058556 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -74.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -853.974024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.974024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.974024 (E_RNA) where: Base-Base interactions energy: -576.707 where: short stacking energy: -262.203 Base-Backbone interact. energy: -1.798 local terms energy: -275.468811 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -80.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -837.929068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.929068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.929068 (E_RNA) where: Base-Base interactions energy: -575.704 where: short stacking energy: -257.535 Base-Backbone interact. energy: -3.475 local terms energy: -258.749946 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -77.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -758.977549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.977549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.977549 (E_RNA) where: Base-Base interactions energy: -527.592 where: short stacking energy: -225.460 Base-Backbone interact. energy: -0.970 local terms energy: -230.415543 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -753.118661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.118661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.118661 (E_RNA) where: Base-Base interactions energy: -510.013 where: short stacking energy: -224.166 Base-Backbone interact. energy: -0.873 local terms energy: -242.232505 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -543.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.219604 (E_RNA) where: Base-Base interactions energy: -346.833 where: short stacking energy: -166.506 Base-Backbone interact. energy: -1.612 local terms energy: -194.774281 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -584.058738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058738 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.464 local terms energy: -190.658427 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -433.870078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.870078 (E_RNA) where: Base-Base interactions energy: -260.500 where: short stacking energy: -141.182 Base-Backbone interact. energy: 0.445 local terms energy: -173.814434 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -346.917998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.917998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.917998 (E_RNA) where: Base-Base interactions energy: -207.738 where: short stacking energy: -100.017 Base-Backbone interact. energy: 1.036 local terms energy: -140.216764 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -201.028270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.028270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.028270 (E_RNA) where: Base-Base interactions energy: -78.171 where: short stacking energy: -60.412 Base-Backbone interact. energy: 2.289 local terms energy: -125.145961 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: 9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -874.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.830171 (E_RNA) where: Base-Base interactions energy: -603.288 where: short stacking energy: -265.684 Base-Backbone interact. energy: -0.336 local terms energy: -271.206458 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -845.422760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.422760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.422760 (E_RNA) where: Base-Base interactions energy: -574.072 where: short stacking energy: -245.416 Base-Backbone interact. energy: -0.759 local terms energy: -270.592095 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -75.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -814.889732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.889732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.889732 (E_RNA) where: Base-Base interactions energy: -565.284 where: short stacking energy: -237.496 Base-Backbone interact. energy: -1.276 local terms energy: -248.329731 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -738.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.950977 (E_RNA) where: Base-Base interactions energy: -516.592 where: short stacking energy: -215.456 Base-Backbone interact. energy: -1.028 local terms energy: -221.330651 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -719.372783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.372783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.372783 (E_RNA) where: Base-Base interactions energy: -496.964 where: short stacking energy: -218.181 Base-Backbone interact. energy: -0.672 local terms energy: -221.736645 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -521.483721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.483721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483721 (E_RNA) where: Base-Base interactions energy: -327.771 where: short stacking energy: -150.988 Base-Backbone interact. energy: 2.055 local terms energy: -195.767367 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -585.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.066894 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.633 local terms energy: -206.081859 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -31.712 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -433.966927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.966927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.966927 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -119.141 Base-Backbone interact. energy: -1.534 local terms energy: -167.471144 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -414.535779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.535779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.535779 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -126.066 Base-Backbone interact. energy: 0.118 local terms energy: -159.431165 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -211.977186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977186 (E_RNA) where: Base-Base interactions energy: -78.632 where: short stacking energy: -55.563 Base-Backbone interact. energy: -1.943 local terms energy: -131.402209 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -865.492945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.492945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.492945 (E_RNA) where: Base-Base interactions energy: -599.334 where: short stacking energy: -259.472 Base-Backbone interact. energy: -0.036 local terms energy: -266.123536 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -78.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -848.879142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.879142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.879142 (E_RNA) where: Base-Base interactions energy: -597.926 where: short stacking energy: -242.197 Base-Backbone interact. energy: -1.101 local terms energy: -249.851850 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -808.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.804159 (E_RNA) where: Base-Base interactions energy: -565.642 where: short stacking energy: -244.837 Base-Backbone interact. energy: -0.625 local terms energy: -242.536725 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -748.436638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.436638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.436638 (E_RNA) where: Base-Base interactions energy: -513.776 where: short stacking energy: -215.600 Base-Backbone interact. energy: -0.820 local terms energy: -233.840616 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -729.136579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.136579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.136579 (E_RNA) where: Base-Base interactions energy: -506.376 where: short stacking energy: -228.762 Base-Backbone interact. energy: -1.384 local terms energy: -221.376565 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -589.233196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233196 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.401 local terms energy: -210.910091 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -514.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860903 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -152.207 Base-Backbone interact. energy: -1.874 local terms energy: -188.038456 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -428.888688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.888688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.888688 (E_RNA) where: Base-Base interactions energy: -254.806 where: short stacking energy: -133.012 Base-Backbone interact. energy: -1.484 local terms energy: -172.598453 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -463.649421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.649421 (E_RNA) where: Base-Base interactions energy: -299.172 where: short stacking energy: -132.956 Base-Backbone interact. energy: -1.095 local terms energy: -163.382131 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -206.104993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.104993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.104993 (E_RNA) where: Base-Base interactions energy: -83.210 where: short stacking energy: -76.949 Base-Backbone interact. energy: 0.552 local terms energy: -123.446676 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -870.460435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.460435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.460435 (E_RNA) where: Base-Base interactions energy: -612.249 where: short stacking energy: -258.183 Base-Backbone interact. energy: -1.474 local terms energy: -256.737838 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -75.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -859.769866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.769866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.769866 (E_RNA) where: Base-Base interactions energy: -601.141 where: short stacking energy: -254.678 Base-Backbone interact. energy: -2.774 local terms energy: -255.855653 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -826.775239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.775239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.775239 (E_RNA) where: Base-Base interactions energy: -571.962 where: short stacking energy: -251.148 Base-Backbone interact. energy: -0.725 local terms energy: -254.088459 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -763.847838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.847838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.847838 (E_RNA) where: Base-Base interactions energy: -528.203 where: short stacking energy: -216.900 Base-Backbone interact. energy: -1.051 local terms energy: -234.593005 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -51.148 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -701.185198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.185198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.185198 (E_RNA) where: Base-Base interactions energy: -480.436 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.308 local terms energy: -220.440596 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -573.379940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379940 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -161.926 Base-Backbone interact. energy: 0.107 local terms energy: -194.338261 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -492.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.472952 (E_RNA) where: Base-Base interactions energy: -302.573 where: short stacking energy: -161.492 Base-Backbone interact. energy: -1.507 local terms energy: -188.393105 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -419.319596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.319596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.319596 (E_RNA) where: Base-Base interactions energy: -244.564 where: short stacking energy: -115.884 Base-Backbone interact. energy: -1.336 local terms energy: -173.418985 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -492.052397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.052397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.052397 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.919 local terms energy: -182.448257 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -185.537400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.537400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.537400 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -45.449 Base-Backbone interact. energy: 5.428 local terms energy: -127.444000 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: 11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -853.738032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.738032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.738032 (E_RNA) where: Base-Base interactions energy: -593.846 where: short stacking energy: -241.915 Base-Backbone interact. energy: -0.896 local terms energy: -258.995187 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -837.049984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.049984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.049984 (E_RNA) where: Base-Base interactions energy: -574.204 where: short stacking energy: -248.296 Base-Backbone interact. energy: -0.702 local terms energy: -262.144112 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -819.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.125470 (E_RNA) where: Base-Base interactions energy: -568.203 where: short stacking energy: -245.755 Base-Backbone interact. energy: -0.585 local terms energy: -250.336832 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -49.702 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -76.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -738.968929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.968929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.968929 (E_RNA) where: Base-Base interactions energy: -497.099 where: short stacking energy: -220.267 Base-Backbone interact. energy: -0.755 local terms energy: -241.115105 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -686.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.574997 (E_RNA) where: Base-Base interactions energy: -464.044 where: short stacking energy: -205.562 Base-Backbone interact. energy: 2.744 local terms energy: -225.275167 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -577.117146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117146 (E_RNA) where: Base-Base interactions energy: -377.640 where: short stacking energy: -162.242 Base-Backbone interact. energy: -1.334 local terms energy: -198.142891 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -493.569800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.569800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.569800 (E_RNA) where: Base-Base interactions energy: -308.524 where: short stacking energy: -152.742 Base-Backbone interact. energy: -2.230 local terms energy: -182.815402 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -521.161824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.161824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161824 (E_RNA) where: Base-Base interactions energy: -322.662 where: short stacking energy: -141.332 Base-Backbone interact. energy: -1.053 local terms energy: -197.446214 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -425.492857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.492857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.492857 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -112.585 Base-Backbone interact. energy: 0.279 local terms energy: -171.126530 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -219.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.219241 (E_RNA) where: Base-Base interactions energy: -70.335 where: short stacking energy: -51.073 Base-Backbone interact. energy: 1.439 local terms energy: -150.323247 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: 6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -850.868888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.868888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.868888 (E_RNA) where: Base-Base interactions energy: -595.808 where: short stacking energy: -247.158 Base-Backbone interact. energy: -0.179 local terms energy: -254.882346 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -850.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.785009 (E_RNA) where: Base-Base interactions energy: -591.402 where: short stacking energy: -249.998 Base-Backbone interact. energy: -0.247 local terms energy: -259.135957 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -814.533665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.533665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.533665 (E_RNA) where: Base-Base interactions energy: -563.190 where: short stacking energy: -237.440 Base-Backbone interact. energy: -2.199 local terms energy: -249.145140 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -77.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -752.634280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.634280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.634280 (E_RNA) where: Base-Base interactions energy: -507.937 where: short stacking energy: -224.308 Base-Backbone interact. energy: -0.085 local terms energy: -244.612734 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -645.876407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.876407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.876407 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -186.276 Base-Backbone interact. energy: -0.971 local terms energy: -209.461661 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -662.871470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.871470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.871470 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -194.537 Base-Backbone interact. energy: 1.867 local terms energy: -222.573479 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -601.669023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669023 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -179.562 Base-Backbone interact. energy: 1.695 local terms energy: -213.806713 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -442.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.323500 (E_RNA) where: Base-Base interactions energy: -257.140 where: short stacking energy: -127.112 Base-Backbone interact. energy: 2.516 local terms energy: -187.699432 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -431.237425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.237425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.237425 (E_RNA) where: Base-Base interactions energy: -280.456 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.747 local terms energy: -150.034442 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -21.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -210.110506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.110506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110506 (E_RNA) where: Base-Base interactions energy: -90.695 where: short stacking energy: -79.630 Base-Backbone interact. energy: 1.242 local terms energy: -120.657320 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -844.400707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.400707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.400707 (E_RNA) where: Base-Base interactions energy: -596.188 where: short stacking energy: -242.766 Base-Backbone interact. energy: -1.414 local terms energy: -246.798507 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -837.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.020038 (E_RNA) where: Base-Base interactions energy: -584.520 where: short stacking energy: -251.116 Base-Backbone interact. energy: -0.461 local terms energy: -252.038971 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -820.858747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.858747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.858747 (E_RNA) where: Base-Base interactions energy: -563.382 where: short stacking energy: -248.640 Base-Backbone interact. energy: -2.148 local terms energy: -255.328389 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -761.983902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.983902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.983902 (E_RNA) where: Base-Base interactions energy: -520.351 where: short stacking energy: -229.390 Base-Backbone interact. energy: -0.854 local terms energy: -240.778898 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -656.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.473073 (E_RNA) where: Base-Base interactions energy: -452.432 where: short stacking energy: -182.805 Base-Backbone interact. energy: -3.276 local terms energy: -200.765176 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -694.773932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.773932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.773932 (E_RNA) where: Base-Base interactions energy: -468.756 where: short stacking energy: -189.354 Base-Backbone interact. energy: 0.085 local terms energy: -226.102679 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -54.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -592.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055089 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -168.086 Base-Backbone interact. energy: -2.115 local terms energy: -184.604519 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -431.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.628173 (E_RNA) where: Base-Base interactions energy: -282.504 where: short stacking energy: -117.612 Base-Backbone interact. energy: -1.153 local terms energy: -147.971952 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -413.586411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.586411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.586411 (E_RNA) where: Base-Base interactions energy: -281.968 where: short stacking energy: -115.563 Base-Backbone interact. energy: -1.340 local terms energy: -130.278797 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -205.037838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037838 (E_RNA) where: Base-Base interactions energy: -80.360 where: short stacking energy: -67.608 Base-Backbone interact. energy: 0.185 local terms energy: -124.862651 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -853.249571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.249571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.249571 (E_RNA) where: Base-Base interactions energy: -592.652 where: short stacking energy: -255.626 Base-Backbone interact. energy: -1.099 local terms energy: -259.498635 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -77.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -853.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.435611 (E_RNA) where: Base-Base interactions energy: -610.408 where: short stacking energy: -252.323 Base-Backbone interact. energy: -1.347 local terms energy: -241.681397 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -805.848677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.848677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.848677 (E_RNA) where: Base-Base interactions energy: -561.054 where: short stacking energy: -232.078 Base-Backbone interact. energy: -0.853 local terms energy: -243.941728 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -752.789622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.789622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.789622 (E_RNA) where: Base-Base interactions energy: -523.847 where: short stacking energy: -216.587 Base-Backbone interact. energy: -0.608 local terms energy: -228.334801 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -733.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.754668 (E_RNA) where: Base-Base interactions energy: -496.858 where: short stacking energy: -224.953 Base-Backbone interact. energy: -0.080 local terms energy: -236.816195 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -611.929797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.929797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.929797 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -179.781 Base-Backbone interact. energy: -0.535 local terms energy: -200.411868 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -591.865497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.865497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.865497 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -182.485 Base-Backbone interact. energy: -1.871 local terms energy: -192.471122 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -37.910 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -438.584681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.584681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.584681 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.183 local terms energy: -186.362532 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -409.269317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.269317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.269317 (E_RNA) where: Base-Base interactions energy: -254.241 where: short stacking energy: -119.085 Base-Backbone interact. energy: -1.003 local terms energy: -154.024808 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -207.377143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.377143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.377143 (E_RNA) where: Base-Base interactions energy: -89.030 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.255 local terms energy: -118.091394 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -844.978159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.978159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.978159 (E_RNA) where: Base-Base interactions energy: -591.790 where: short stacking energy: -257.924 Base-Backbone interact. energy: -1.773 local terms energy: -251.415635 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -75.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -846.473787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.473787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.473787 (E_RNA) where: Base-Base interactions energy: -590.961 where: short stacking energy: -241.450 Base-Backbone interact. energy: -1.345 local terms energy: -254.168443 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -71.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -826.638403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.638403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.638403 (E_RNA) where: Base-Base interactions energy: -576.251 where: short stacking energy: -245.485 Base-Backbone interact. energy: -0.451 local terms energy: -249.936518 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -75.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -750.789097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.789097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.789097 (E_RNA) where: Base-Base interactions energy: -518.163 where: short stacking energy: -217.941 Base-Backbone interact. energy: -0.995 local terms energy: -231.630847 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -757.517356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.517356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517356 (E_RNA) where: Base-Base interactions energy: -526.814 where: short stacking energy: -218.621 Base-Backbone interact. energy: -1.139 local terms energy: -229.564362 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -595.003025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003025 (E_RNA) where: Base-Base interactions energy: -395.952 where: short stacking energy: -176.089 Base-Backbone interact. energy: 1.118 local terms energy: -200.168092 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -594.206708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206708 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -180.494 Base-Backbone interact. energy: -0.613 local terms energy: -197.604904 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -423.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.174172 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -111.227 Base-Backbone interact. energy: -1.043 local terms energy: -184.377733 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -367.785953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785953 (E_RNA) where: Base-Base interactions energy: -204.086 where: short stacking energy: -110.253 Base-Backbone interact. energy: 0.991 local terms energy: -164.691036 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -204.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.064074 (E_RNA) where: Base-Base interactions energy: -74.307 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.898 local terms energy: -128.859600 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -864.968249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.968249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.968249 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -251.853 Base-Backbone interact. energy: -0.849 local terms energy: -265.639756 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -74.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -846.583543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.583543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.583543 (E_RNA) where: Base-Base interactions energy: -593.364 where: short stacking energy: -243.797 Base-Backbone interact. energy: -2.119 local terms energy: -251.099881 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -824.757922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.757922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.757922 (E_RNA) where: Base-Base interactions energy: -566.295 where: short stacking energy: -246.544 Base-Backbone interact. energy: -1.504 local terms energy: -256.958332 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -742.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.856879 (E_RNA) where: Base-Base interactions energy: -505.959 where: short stacking energy: -206.402 Base-Backbone interact. energy: 0.092 local terms energy: -236.990035 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -754.298963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.298963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.298963 (E_RNA) where: Base-Base interactions energy: -506.684 where: short stacking energy: -210.092 Base-Backbone interact. energy: -2.517 local terms energy: -245.097283 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -598.223364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223364 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -185.226 Base-Backbone interact. energy: -0.918 local terms energy: -201.362998 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -583.397077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397077 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -168.313 Base-Backbone interact. energy: 3.656 local terms energy: -208.055419 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -392.611944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611944 (E_RNA) where: Base-Base interactions energy: -235.734 where: short stacking energy: -99.820 Base-Backbone interact. energy: 0.748 local terms energy: -157.625372 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -462.153385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.153385 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -130.752 Base-Backbone interact. energy: -1.087 local terms energy: -179.276174 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -208.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.292416 (E_RNA) where: Base-Base interactions energy: -74.895 where: short stacking energy: -62.104 Base-Backbone interact. energy: -0.885 local terms energy: -132.511760 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -857.103705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.103705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.103705 (E_RNA) where: Base-Base interactions energy: -601.587 where: short stacking energy: -250.696 Base-Backbone interact. energy: -2.584 local terms energy: -252.932732 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -846.399418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.399418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.399418 (E_RNA) where: Base-Base interactions energy: -595.498 where: short stacking energy: -253.289 Base-Backbone interact. energy: -0.222 local terms energy: -250.678929 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -833.426424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.426424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.426424 (E_RNA) where: Base-Base interactions energy: -578.047 where: short stacking energy: -249.937 Base-Backbone interact. energy: -2.216 local terms energy: -253.163314 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -757.794820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.794820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.794820 (E_RNA) where: Base-Base interactions energy: -536.509 where: short stacking energy: -218.809 Base-Backbone interact. energy: -1.084 local terms energy: -220.201758 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -70.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -729.939052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.939052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.939052 (E_RNA) where: Base-Base interactions energy: -479.770 where: short stacking energy: -203.897 Base-Backbone interact. energy: -0.057 local terms energy: -250.112406 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -629.570682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.570682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570682 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -162.888 Base-Backbone interact. energy: -1.551 local terms energy: -225.975622 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -572.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279792 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -172.939 Base-Backbone interact. energy: 1.286 local terms energy: -190.195285 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -41.415 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -521.091946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091946 (E_RNA) where: Base-Base interactions energy: -336.745 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.392 local terms energy: -183.955259 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -390.389485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.389485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.389485 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -111.914 Base-Backbone interact. energy: -0.506 local terms energy: -168.423183 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -191.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.019068 (E_RNA) where: Base-Base interactions energy: -55.951 where: short stacking energy: -49.452 Base-Backbone interact. energy: 0.994 local terms energy: -136.062305 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: 4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -860.833981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.833981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.833981 (E_RNA) where: Base-Base interactions energy: -591.748 where: short stacking energy: -262.192 Base-Backbone interact. energy: -0.225 local terms energy: -268.860542 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -853.035466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.035466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.035466 (E_RNA) where: Base-Base interactions energy: -595.861 where: short stacking energy: -243.778 Base-Backbone interact. energy: -1.732 local terms energy: -255.442867 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -835.550266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.550266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.550266 (E_RNA) where: Base-Base interactions energy: -579.976 where: short stacking energy: -251.479 Base-Backbone interact. energy: -2.558 local terms energy: -253.015810 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -772.878265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.878265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.878265 (E_RNA) where: Base-Base interactions energy: -526.167 where: short stacking energy: -223.356 Base-Backbone interact. energy: -3.062 local terms energy: -243.648882 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -735.882363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.882363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.882363 (E_RNA) where: Base-Base interactions energy: -518.132 where: short stacking energy: -210.603 Base-Backbone interact. energy: -3.284 local terms energy: -214.466278 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -609.625346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.625346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625346 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -191.379 Base-Backbone interact. energy: -0.857 local terms energy: -199.044443 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -556.007416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007416 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.348 local terms energy: -203.028693 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -504.982280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982280 (E_RNA) where: Base-Base interactions energy: -328.679 where: short stacking energy: -154.007 Base-Backbone interact. energy: 1.579 local terms energy: -177.882688 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -227.553788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.553788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.553788 (E_RNA) where: Base-Base interactions energy: -92.090 where: short stacking energy: -73.687 Base-Backbone interact. energy: 0.584 local terms energy: -136.047840 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -338.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.902466 (E_RNA) where: Base-Base interactions energy: -186.851 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.107 local terms energy: -151.945216 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: 3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -867.710884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.710884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.710884 (E_RNA) where: Base-Base interactions energy: -596.232 where: short stacking energy: -257.396 Base-Backbone interact. energy: -0.901 local terms energy: -270.578039 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -84.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -849.770397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.770397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.770397 (E_RNA) where: Base-Base interactions energy: -598.847 where: short stacking energy: -256.167 Base-Backbone interact. energy: -0.872 local terms energy: -250.051212 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -836.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.953814 (E_RNA) where: Base-Base interactions energy: -573.288 where: short stacking energy: -244.372 Base-Backbone interact. energy: -0.174 local terms energy: -263.491873 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -778.446536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.446536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.446536 (E_RNA) where: Base-Base interactions energy: -536.428 where: short stacking energy: -222.310 Base-Backbone interact. energy: -1.023 local terms energy: -240.995823 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -40.397 tors. eta vs tors. theta energy: -67.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -719.655907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.655907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.655907 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -204.200 Base-Backbone interact. energy: -1.387 local terms energy: -231.066278 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -621.322850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.322850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.322850 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -181.014 Base-Backbone interact. energy: -1.268 local terms energy: -202.736616 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -502.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.608701 (E_RNA) where: Base-Base interactions energy: -321.939 where: short stacking energy: -155.973 Base-Backbone interact. energy: -2.030 local terms energy: -178.639942 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -37.454 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -434.479412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.479412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.479412 (E_RNA) where: Base-Base interactions energy: -265.169 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.847 local terms energy: -168.462779 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -223.984924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.984924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.984924 (E_RNA) where: Base-Base interactions energy: -79.715 where: short stacking energy: -72.160 Base-Backbone interact. energy: 1.487 local terms energy: -145.757806 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -319.468074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468074 (E_RNA) where: Base-Base interactions energy: -181.974 where: short stacking energy: -93.365 Base-Backbone interact. energy: 1.658 local terms energy: -139.151727 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -862.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.774633 (E_RNA) where: Base-Base interactions energy: -590.558 where: short stacking energy: -253.357 Base-Backbone interact. energy: -1.464 local terms energy: -270.752670 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -79.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -857.473203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.473203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.473203 (E_RNA) where: Base-Base interactions energy: -598.744 where: short stacking energy: -242.448 Base-Backbone interact. energy: -1.231 local terms energy: -257.497528 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -835.673051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.673051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.673051 (E_RNA) where: Base-Base interactions energy: -580.653 where: short stacking energy: -247.104 Base-Backbone interact. energy: -0.845 local terms energy: -254.174652 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -768.921540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.921540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.921540 (E_RNA) where: Base-Base interactions energy: -535.745 where: short stacking energy: -215.895 Base-Backbone interact. energy: -0.505 local terms energy: -232.671908 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -745.030878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.030878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.030878 (E_RNA) where: Base-Base interactions energy: -494.441 where: short stacking energy: -211.634 Base-Backbone interact. energy: 0.455 local terms energy: -251.044136 where: bonds (distance) C4'-P energy: -51.943 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -622.074974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.074974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.074974 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -193.199 Base-Backbone interact. energy: -1.009 local terms energy: -212.004688 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -481.781244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.781244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.781244 (E_RNA) where: Base-Base interactions energy: -307.993 where: short stacking energy: -142.808 Base-Backbone interact. energy: -1.113 local terms energy: -172.675411 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -390.561806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.561806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.561806 (E_RNA) where: Base-Base interactions energy: -222.259 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.478 local terms energy: -167.824964 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -284.840116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.840116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.840116 (E_RNA) where: Base-Base interactions energy: -138.954 where: short stacking energy: -75.416 Base-Backbone interact. energy: -1.131 local terms energy: -144.754507 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -214.830898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.830898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.830898 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -54.188 Base-Backbone interact. energy: 3.106 local terms energy: -147.874578 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -878.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.162879 (E_RNA) where: Base-Base interactions energy: -610.089 where: short stacking energy: -255.907 Base-Backbone interact. energy: -0.718 local terms energy: -267.355814 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -83.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -847.511512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.511512 (E_RNA) where: Base-Base interactions energy: -586.973 where: short stacking energy: -235.057 Base-Backbone interact. energy: -1.350 local terms energy: -259.187882 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -74.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -834.442809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.442809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.442809 (E_RNA) where: Base-Base interactions energy: -587.352 where: short stacking energy: -254.328 Base-Backbone interact. energy: -0.331 local terms energy: -246.759600 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -73.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -789.242298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.242298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.242298 (E_RNA) where: Base-Base interactions energy: -545.600 where: short stacking energy: -227.093 Base-Backbone interact. energy: -2.514 local terms energy: -241.127539 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -750.225984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.225984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.225984 (E_RNA) where: Base-Base interactions energy: -513.361 where: short stacking energy: -213.665 Base-Backbone interact. energy: -2.470 local terms energy: -234.394398 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -621.623081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.623081 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -194.038 Base-Backbone interact. energy: -1.019 local terms energy: -214.203175 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -505.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788638 (E_RNA) where: Base-Base interactions energy: -324.051 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.998 local terms energy: -180.739506 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -431.919189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.919189 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -135.159 Base-Backbone interact. energy: 0.582 local terms energy: -189.990233 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -308.430576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430576 (E_RNA) where: Base-Base interactions energy: -157.371 where: short stacking energy: -77.689 Base-Backbone interact. energy: 4.588 local terms energy: -155.647261 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -214.650618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.650618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.650618 (E_RNA) where: Base-Base interactions energy: -80.937 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.600 local terms energy: -133.113129 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: 5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -891.297233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.297233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.297233 (E_RNA) where: Base-Base interactions energy: -615.503 where: short stacking energy: -262.368 Base-Backbone interact. energy: -0.560 local terms energy: -275.233567 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -82.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -854.297520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.297520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.297520 (E_RNA) where: Base-Base interactions energy: -587.936 where: short stacking energy: -254.803 Base-Backbone interact. energy: -0.514 local terms energy: -265.847506 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -74.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -830.685814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.685814 (E_RNA) where: Base-Base interactions energy: -581.185 where: short stacking energy: -249.160 Base-Backbone interact. energy: -1.947 local terms energy: -247.553406 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -777.995824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.995824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.995824 (E_RNA) where: Base-Base interactions energy: -524.272 where: short stacking energy: -239.355 Base-Backbone interact. energy: -2.198 local terms energy: -251.525901 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -738.099206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.099206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.099206 (E_RNA) where: Base-Base interactions energy: -510.613 where: short stacking energy: -220.518 Base-Backbone interact. energy: -0.651 local terms energy: -226.835388 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -598.946990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.946990 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.019 local terms energy: -208.611508 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -495.573030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.573030 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.379 local terms energy: -172.336169 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -407.120484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.120484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.120484 (E_RNA) where: Base-Base interactions energy: -243.712 where: short stacking energy: -126.351 Base-Backbone interact. energy: 1.324 local terms energy: -164.732905 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -287.307760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307760 (E_RNA) where: Base-Base interactions energy: -153.102 where: short stacking energy: -83.835 Base-Backbone interact. energy: -1.962 local terms energy: -132.243578 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -203.581964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.581964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.581964 (E_RNA) where: Base-Base interactions energy: -68.337 where: short stacking energy: -48.125 Base-Backbone interact. energy: 0.146 local terms energy: -135.390915 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: 8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -881.979824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.979824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.979824 (E_RNA) where: Base-Base interactions energy: -609.708 where: short stacking energy: -272.788 Base-Backbone interact. energy: -0.133 local terms energy: -272.138269 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -851.019487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.019487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.019487 (E_RNA) where: Base-Base interactions energy: -602.245 where: short stacking energy: -251.779 Base-Backbone interact. energy: -0.675 local terms energy: -248.099642 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -827.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.677086 (E_RNA) where: Base-Base interactions energy: -564.903 where: short stacking energy: -256.932 Base-Backbone interact. energy: -0.920 local terms energy: -261.853574 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -80.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -745.123580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.123580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.123580 (E_RNA) where: Base-Base interactions energy: -506.785 where: short stacking energy: -220.888 Base-Backbone interact. energy: -1.039 local terms energy: -237.299172 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -46.421 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -752.200545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.200545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.200545 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -225.752 Base-Backbone interact. energy: -0.824 local terms energy: -229.707267 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -621.718395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.718395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.718395 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -178.520 Base-Backbone interact. energy: -1.406 local terms energy: -205.038429 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -536.788526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.788526 (E_RNA) where: Base-Base interactions energy: -342.405 where: short stacking energy: -180.487 Base-Backbone interact. energy: -0.252 local terms energy: -194.131311 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -413.522449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.522449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.522449 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -122.606 Base-Backbone interact. energy: -0.021 local terms energy: -177.326873 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -294.065410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.065410 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -77.203 Base-Backbone interact. energy: 0.040 local terms energy: -151.264431 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -220.254500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254500 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -61.468 Base-Backbone interact. energy: -0.910 local terms energy: -118.695848 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: 7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -887.552770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.552770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.552770 (E_RNA) where: Base-Base interactions energy: -608.447 where: short stacking energy: -257.111 Base-Backbone interact. energy: -0.678 local terms energy: -278.428699 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -40.116 tors. eta vs tors. theta energy: -83.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -851.045018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.045018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.045018 (E_RNA) where: Base-Base interactions energy: -608.303 where: short stacking energy: -254.627 Base-Backbone interact. energy: -0.907 local terms energy: -241.834629 where: bonds (distance) C4'-P energy: -43.126 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -834.111413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.111413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.111413 (E_RNA) where: Base-Base interactions energy: -572.404 where: short stacking energy: -253.245 Base-Backbone interact. energy: -0.846 local terms energy: -260.861108 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -75.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -754.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.715936 (E_RNA) where: Base-Base interactions energy: -523.093 where: short stacking energy: -228.590 Base-Backbone interact. energy: -0.420 local terms energy: -231.202776 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -48.191 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -727.892646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.892646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.892646 (E_RNA) where: Base-Base interactions energy: -502.371 where: short stacking energy: -201.963 Base-Backbone interact. energy: -0.861 local terms energy: -224.660758 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -628.933610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.933610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.933610 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -205.969 Base-Backbone interact. energy: -1.091 local terms energy: -204.407805 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -501.566167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.566167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.566167 (E_RNA) where: Base-Base interactions energy: -324.357 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.432 local terms energy: -176.777531 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -409.886518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.886518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.886518 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -109.188 Base-Backbone interact. energy: -1.889 local terms energy: -182.342211 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -308.791990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.791990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791990 (E_RNA) where: Base-Base interactions energy: -179.536 where: short stacking energy: -73.495 Base-Backbone interact. energy: 1.070 local terms energy: -130.325145 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -225.703467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.703467 (E_RNA) where: Base-Base interactions energy: -97.167 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.427 local terms energy: -128.108984 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -864.259523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.259523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.259523 (E_RNA) where: Base-Base interactions energy: -606.153 where: short stacking energy: -266.253 Base-Backbone interact. energy: 0.235 local terms energy: -258.341074 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -80.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -843.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.804445 (E_RNA) where: Base-Base interactions energy: -597.211 where: short stacking energy: -246.246 Base-Backbone interact. energy: -0.081 local terms energy: -246.512213 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -838.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.049865 (E_RNA) where: Base-Base interactions energy: -576.985 where: short stacking energy: -243.969 Base-Backbone interact. energy: -1.170 local terms energy: -259.893996 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -774.185148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.185148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.185148 (E_RNA) where: Base-Base interactions energy: -531.974 where: short stacking energy: -230.489 Base-Backbone interact. energy: -0.745 local terms energy: -241.466211 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -743.858563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.858563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.858563 (E_RNA) where: Base-Base interactions energy: -521.800 where: short stacking energy: -216.902 Base-Backbone interact. energy: 4.421 local terms energy: -226.479719 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -37.311 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -612.904250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.904250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904250 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -178.756 Base-Backbone interact. energy: -1.377 local terms energy: -202.971129 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -495.842624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.842624 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.361 local terms energy: -192.011107 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -398.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.249412 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.403 local terms energy: -176.178475 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -301.950592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.950592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950592 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -75.058 Base-Backbone interact. energy: -1.969 local terms energy: -142.737848 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -234.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068883 (E_RNA) where: Base-Base interactions energy: -91.326 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.262 local terms energy: -142.481083 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -880.997620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.997620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.997620 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -269.118 Base-Backbone interact. energy: -1.056 local terms energy: -261.000446 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -849.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.000602 (E_RNA) where: Base-Base interactions energy: -596.218 where: short stacking energy: -245.676 Base-Backbone interact. energy: -0.204 local terms energy: -252.578809 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -72.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -827.829831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.829831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.829831 (E_RNA) where: Base-Base interactions energy: -566.689 where: short stacking energy: -243.829 Base-Backbone interact. energy: -1.631 local terms energy: -259.509048 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -779.902230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.902230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.902230 (E_RNA) where: Base-Base interactions energy: -532.352 where: short stacking energy: -225.437 Base-Backbone interact. energy: -1.602 local terms energy: -245.948366 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -693.019744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.019744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.019744 (E_RNA) where: Base-Base interactions energy: -473.880 where: short stacking energy: -203.950 Base-Backbone interact. energy: 0.579 local terms energy: -219.718794 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -646.268041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.268041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.268041 (E_RNA) where: Base-Base interactions energy: -447.571 where: short stacking energy: -193.057 Base-Backbone interact. energy: 0.155 local terms energy: -198.852176 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -473.300679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.300679 (E_RNA) where: Base-Base interactions energy: -283.209 where: short stacking energy: -137.276 Base-Backbone interact. energy: -0.334 local terms energy: -189.757758 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -507.300834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.300834 (E_RNA) where: Base-Base interactions energy: -329.999 where: short stacking energy: -155.592 Base-Backbone interact. energy: -1.017 local terms energy: -176.284651 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -282.203943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.203943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.203943 (E_RNA) where: Base-Base interactions energy: -134.744 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.868 local terms energy: -146.592188 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -210.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.505318 (E_RNA) where: Base-Base interactions energy: -77.943 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.390 local terms energy: -132.172631 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -892.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.387742 (E_RNA) where: Base-Base interactions energy: -629.007 where: short stacking energy: -272.710 Base-Backbone interact. energy: -0.658 local terms energy: -262.722225 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -839.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.200875 (E_RNA) where: Base-Base interactions energy: -588.112 where: short stacking energy: -248.751 Base-Backbone interact. energy: -1.680 local terms energy: -249.409152 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -834.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.536912 (E_RNA) where: Base-Base interactions energy: -570.028 where: short stacking energy: -237.583 Base-Backbone interact. energy: -2.775 local terms energy: -261.734039 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -786.001723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.001723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.001723 (E_RNA) where: Base-Base interactions energy: -545.918 where: short stacking energy: -239.447 Base-Backbone interact. energy: -0.952 local terms energy: -239.131463 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -716.340401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.340401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.340401 (E_RNA) where: Base-Base interactions energy: -494.778 where: short stacking energy: -222.061 Base-Backbone interact. energy: -0.680 local terms energy: -220.882733 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -38.934 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -58.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -650.719250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.719250 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -176.207 Base-Backbone interact. energy: -1.420 local terms energy: -202.882794 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -522.616468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.616468 (E_RNA) where: Base-Base interactions energy: -310.285 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.505 local terms energy: -211.827239 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -525.996870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996870 (E_RNA) where: Base-Base interactions energy: -338.679 where: short stacking energy: -160.674 Base-Backbone interact. energy: -1.925 local terms energy: -185.392829 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -303.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.261254 (E_RNA) where: Base-Base interactions energy: -134.457 where: short stacking energy: -73.180 Base-Backbone interact. energy: -2.550 local terms energy: -166.254373 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -195.466652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.466652 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -67.267 Base-Backbone interact. energy: 6.340 local terms energy: -129.311638 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -862.206817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.206817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.206817 (E_RNA) where: Base-Base interactions energy: -592.849 where: short stacking energy: -254.377 Base-Backbone interact. energy: -1.221 local terms energy: -268.137297 where: bonds (distance) C4'-P energy: -50.650 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -864.904327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.904327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.904327 (E_RNA) where: Base-Base interactions energy: -595.202 where: short stacking energy: -250.887 Base-Backbone interact. energy: -0.840 local terms energy: -268.861964 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -79.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -819.958842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.958842 (E_RNA) where: Base-Base interactions energy: -582.052 where: short stacking energy: -237.506 Base-Backbone interact. energy: -0.253 local terms energy: -237.653735 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -788.289731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.289731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.289731 (E_RNA) where: Base-Base interactions energy: -538.444 where: short stacking energy: -243.990 Base-Backbone interact. energy: -0.936 local terms energy: -248.910055 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -673.237945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.237945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.237945 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -201.814 Base-Backbone interact. energy: -0.638 local terms energy: -223.316851 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -56.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -694.438105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.438105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.438105 (E_RNA) where: Base-Base interactions energy: -462.607 where: short stacking energy: -189.346 Base-Backbone interact. energy: -1.212 local terms energy: -230.618955 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -55.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -501.102598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.102598 (E_RNA) where: Base-Base interactions energy: -314.031 where: short stacking energy: -148.995 Base-Backbone interact. energy: 0.566 local terms energy: -187.638009 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -496.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350859 (E_RNA) where: Base-Base interactions energy: -326.577 where: short stacking energy: -167.815 Base-Backbone interact. energy: -1.574 local terms energy: -168.200618 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -286.689931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.689931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.689931 (E_RNA) where: Base-Base interactions energy: -144.553 where: short stacking energy: -84.253 Base-Backbone interact. energy: 0.611 local terms energy: -142.747556 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -223.721833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.721833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721833 (E_RNA) where: Base-Base interactions energy: -106.787 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.396 local terms energy: -116.538889 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -861.797274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.797274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.797274 (E_RNA) where: Base-Base interactions energy: -597.778 where: short stacking energy: -270.198 Base-Backbone interact. energy: -0.650 local terms energy: -263.370109 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -79.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -862.656267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.656267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.656267 (E_RNA) where: Base-Base interactions energy: -614.029 where: short stacking energy: -257.987 Base-Backbone interact. energy: -0.713 local terms energy: -247.914103 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -78.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -838.532414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.532414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.532414 (E_RNA) where: Base-Base interactions energy: -594.942 where: short stacking energy: -250.900 Base-Backbone interact. energy: -0.943 local terms energy: -242.647557 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -774.932723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.932723 (E_RNA) where: Base-Base interactions energy: -519.776 where: short stacking energy: -221.774 Base-Backbone interact. energy: 0.069 local terms energy: -255.225215 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -677.236893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.236893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.236893 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.690 local terms energy: -225.542344 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -720.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.975165 (E_RNA) where: Base-Base interactions energy: -498.591 where: short stacking energy: -214.873 Base-Backbone interact. energy: -0.827 local terms energy: -221.557290 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -513.601385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.601385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601385 (E_RNA) where: Base-Base interactions energy: -322.976 where: short stacking energy: -163.175 Base-Backbone interact. energy: -1.545 local terms energy: -189.080624 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.122522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122522 (E_RNA) where: Base-Base interactions energy: -315.854 where: short stacking energy: -158.770 Base-Backbone interact. energy: -1.398 local terms energy: -192.870449 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -352.666405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.666405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666405 (E_RNA) where: Base-Base interactions energy: -187.586 where: short stacking energy: -113.681 Base-Backbone interact. energy: 0.806 local terms energy: -165.885880 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -199.481416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.481416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.481416 (E_RNA) where: Base-Base interactions energy: -72.334 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.430 local terms energy: -126.716784 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -886.453193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.453193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.453193 (E_RNA) where: Base-Base interactions energy: -610.700 where: short stacking energy: -264.925 Base-Backbone interact. energy: -1.814 local terms energy: -273.939317 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -849.626008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.626008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.626008 (E_RNA) where: Base-Base interactions energy: -585.881 where: short stacking energy: -248.560 Base-Backbone interact. energy: -0.392 local terms energy: -263.353823 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -829.713303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.713303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.713303 (E_RNA) where: Base-Base interactions energy: -570.743 where: short stacking energy: -231.228 Base-Backbone interact. energy: 0.543 local terms energy: -259.512612 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -52.905 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -753.255262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.255262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.255262 (E_RNA) where: Base-Base interactions energy: -526.884 where: short stacking energy: -216.945 Base-Backbone interact. energy: -0.744 local terms energy: -225.626901 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -721.692469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.692469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.692469 (E_RNA) where: Base-Base interactions energy: -500.563 where: short stacking energy: -230.939 Base-Backbone interact. energy: -0.833 local terms energy: -220.297049 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -728.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.714318 (E_RNA) where: Base-Base interactions energy: -491.359 where: short stacking energy: -216.139 Base-Backbone interact. energy: -0.976 local terms energy: -236.379417 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -61.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -489.413983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.413983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413983 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -166.243 Base-Backbone interact. energy: -2.001 local terms energy: -174.408904 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -491.551416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.551416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551416 (E_RNA) where: Base-Base interactions energy: -303.191 where: short stacking energy: -153.125 Base-Backbone interact. energy: -1.055 local terms energy: -187.305329 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -338.388496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.388496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.388496 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -90.154 Base-Backbone interact. energy: 0.302 local terms energy: -157.832370 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -222.650366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650366 (E_RNA) where: Base-Base interactions energy: -105.153 where: short stacking energy: -36.179 Base-Backbone interact. energy: 0.694 local terms energy: -118.191039 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: 13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -878.120905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.120905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.120905 (E_RNA) where: Base-Base interactions energy: -610.667 where: short stacking energy: -256.855 Base-Backbone interact. energy: -1.820 local terms energy: -265.633607 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -853.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.791109 (E_RNA) where: Base-Base interactions energy: -582.078 where: short stacking energy: -250.257 Base-Backbone interact. energy: -1.722 local terms energy: -269.991443 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -79.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -825.517095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.517095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.517095 (E_RNA) where: Base-Base interactions energy: -574.229 where: short stacking energy: -250.084 Base-Backbone interact. energy: 0.315 local terms energy: -251.603031 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -788.240218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.240218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.240218 (E_RNA) where: Base-Base interactions energy: -526.964 where: short stacking energy: -221.942 Base-Backbone interact. energy: -0.665 local terms energy: -260.611674 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -724.890212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.890212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.890212 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -200.950 Base-Backbone interact. energy: -0.874 local terms energy: -232.716872 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -718.739455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.739455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.739455 (E_RNA) where: Base-Base interactions energy: -492.221 where: short stacking energy: -214.309 Base-Backbone interact. energy: -2.437 local terms energy: -224.081950 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -61.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -482.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692918 (E_RNA) where: Base-Base interactions energy: -284.086 where: short stacking energy: -131.961 Base-Backbone interact. energy: -1.899 local terms energy: -196.707435 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -460.724547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.724547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.724547 (E_RNA) where: Base-Base interactions energy: -278.670 where: short stacking energy: -149.226 Base-Backbone interact. energy: -1.606 local terms energy: -180.448099 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -292.550180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.550180 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.142 local terms energy: -146.339876 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -192.035394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.035394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.035394 (E_RNA) where: Base-Base interactions energy: -69.976 where: short stacking energy: -48.173 Base-Backbone interact. energy: -1.523 local terms energy: -120.537008 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: 11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -876.774529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.774529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.774529 (E_RNA) where: Base-Base interactions energy: -608.510 where: short stacking energy: -254.034 Base-Backbone interact. energy: -0.701 local terms energy: -267.563649 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -868.635867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.635867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.635867 (E_RNA) where: Base-Base interactions energy: -601.601 where: short stacking energy: -263.825 Base-Backbone interact. energy: -1.731 local terms energy: -265.304223 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -828.305641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.305641 (E_RNA) where: Base-Base interactions energy: -576.414 where: short stacking energy: -234.708 Base-Backbone interact. energy: -0.896 local terms energy: -250.995411 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -773.827934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.827934 (E_RNA) where: Base-Base interactions energy: -530.391 where: short stacking energy: -227.692 Base-Backbone interact. energy: 0.823 local terms energy: -244.260462 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -703.019132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.019132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.019132 (E_RNA) where: Base-Base interactions energy: -485.274 where: short stacking energy: -207.901 Base-Backbone interact. energy: -0.593 local terms energy: -217.151983 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -56.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -709.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.667922 (E_RNA) where: Base-Base interactions energy: -500.137 where: short stacking energy: -215.692 Base-Backbone interact. energy: -0.464 local terms energy: -209.066638 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -498.800553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.800553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800553 (E_RNA) where: Base-Base interactions energy: -301.421 where: short stacking energy: -145.785 Base-Backbone interact. energy: -0.367 local terms energy: -197.012303 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -406.569669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.569669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.569669 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -98.483 Base-Backbone interact. energy: -3.096 local terms energy: -168.369509 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -319.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.579177 (E_RNA) where: Base-Base interactions energy: -162.685 where: short stacking energy: -102.071 Base-Backbone interact. energy: 0.230 local terms energy: -157.124551 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -195.611606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.611606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.611606 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -61.490 Base-Backbone interact. energy: 1.057 local terms energy: -126.501848 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -875.766597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.766597 (E_RNA) where: Base-Base interactions energy: -610.827 where: short stacking energy: -264.579 Base-Backbone interact. energy: -1.645 local terms energy: -263.294864 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -43.446 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -872.130088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.130088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.130088 (E_RNA) where: Base-Base interactions energy: -604.295 where: short stacking energy: -261.350 Base-Backbone interact. energy: -1.269 local terms energy: -266.565926 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -76.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -843.788587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.788587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.788587 (E_RNA) where: Base-Base interactions energy: -586.225 where: short stacking energy: -255.368 Base-Backbone interact. energy: -0.409 local terms energy: -257.154880 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -776.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.656656 (E_RNA) where: Base-Base interactions energy: -543.610 where: short stacking energy: -229.958 Base-Backbone interact. energy: -0.404 local terms energy: -232.642821 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -746.141615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.141615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.141615 (E_RNA) where: Base-Base interactions energy: -514.945 where: short stacking energy: -227.190 Base-Backbone interact. energy: -0.921 local terms energy: -230.275086 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -685.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.787568 (E_RNA) where: Base-Base interactions energy: -466.964 where: short stacking energy: -192.221 Base-Backbone interact. energy: -1.144 local terms energy: -217.679426 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -502.550072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.550072 (E_RNA) where: Base-Base interactions energy: -304.916 where: short stacking energy: -140.724 Base-Backbone interact. energy: -1.767 local terms energy: -195.867526 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -419.984630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.984630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.984630 (E_RNA) where: Base-Base interactions energy: -248.800 where: short stacking energy: -122.058 Base-Backbone interact. energy: -1.367 local terms energy: -169.818206 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -363.376488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.376488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.376488 (E_RNA) where: Base-Base interactions energy: -208.905 where: short stacking energy: -87.692 Base-Backbone interact. energy: -1.080 local terms energy: -153.391643 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -207.062382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.062382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.062382 (E_RNA) where: Base-Base interactions energy: -64.724 where: short stacking energy: -49.026 Base-Backbone interact. energy: 1.612 local terms energy: -143.950369 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -882.252796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.252796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.252796 (E_RNA) where: Base-Base interactions energy: -619.117 where: short stacking energy: -267.464 Base-Backbone interact. energy: -0.699 local terms energy: -262.436545 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -859.884759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.884759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.884759 (E_RNA) where: Base-Base interactions energy: -593.841 where: short stacking energy: -248.514 Base-Backbone interact. energy: -0.422 local terms energy: -265.621869 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -840.391972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.391972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.391972 (E_RNA) where: Base-Base interactions energy: -575.273 where: short stacking energy: -252.434 Base-Backbone interact. energy: -1.153 local terms energy: -263.965112 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -78.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -775.184309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.184309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.184309 (E_RNA) where: Base-Base interactions energy: -530.966 where: short stacking energy: -216.003 Base-Backbone interact. energy: -2.450 local terms energy: -241.767912 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -65.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -723.058370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.058370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.058370 (E_RNA) where: Base-Base interactions energy: -496.003 where: short stacking energy: -225.247 Base-Backbone interact. energy: -0.269 local terms energy: -226.786146 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -701.433647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.433647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.433647 (E_RNA) where: Base-Base interactions energy: -467.984 where: short stacking energy: -207.724 Base-Backbone interact. energy: -1.839 local terms energy: -231.610823 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -511.911705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.911705 (E_RNA) where: Base-Base interactions energy: -326.734 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.349 local terms energy: -184.828149 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -391.108821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.108821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.108821 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -127.556 Base-Backbone interact. energy: -0.565 local terms energy: -157.292830 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -351.982671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.982671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.982671 (E_RNA) where: Base-Base interactions energy: -197.642 where: short stacking energy: -113.213 Base-Backbone interact. energy: -0.819 local terms energy: -153.522053 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -196.891259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.891259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.891259 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.761 local terms energy: -141.066651 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -871.995203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.995203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.995203 (E_RNA) where: Base-Base interactions energy: -600.969 where: short stacking energy: -247.010 Base-Backbone interact. energy: -0.294 local terms energy: -270.732039 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -848.484569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.484569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.484569 (E_RNA) where: Base-Base interactions energy: -597.346 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.287 local terms energy: -250.851152 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -835.640452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.640452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.640452 (E_RNA) where: Base-Base interactions energy: -585.569 where: short stacking energy: -258.363 Base-Backbone interact. energy: -3.202 local terms energy: -246.869456 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -776.042479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.042479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.042479 (E_RNA) where: Base-Base interactions energy: -520.326 where: short stacking energy: -221.616 Base-Backbone interact. energy: -0.218 local terms energy: -255.498200 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -714.345119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.345119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.345119 (E_RNA) where: Base-Base interactions energy: -483.898 where: short stacking energy: -212.828 Base-Backbone interact. energy: 1.394 local terms energy: -231.841329 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -689.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.869515 (E_RNA) where: Base-Base interactions energy: -472.819 where: short stacking energy: -207.804 Base-Backbone interact. energy: -0.040 local terms energy: -217.009958 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -54.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.422826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.422826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422826 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -152.186 Base-Backbone interact. energy: 3.904 local terms energy: -178.244174 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -382.822104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.822104 (E_RNA) where: Base-Base interactions energy: -232.102 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.328 local terms energy: -150.391796 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -373.838062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838062 (E_RNA) where: Base-Base interactions energy: -198.420 where: short stacking energy: -115.302 Base-Backbone interact. energy: -2.024 local terms energy: -173.393413 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -203.301109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.301109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.301109 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -51.697 Base-Backbone interact. energy: 2.473 local terms energy: -124.141555 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: 6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -879.596968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.596968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.596968 (E_RNA) where: Base-Base interactions energy: -617.121 where: short stacking energy: -264.503 Base-Backbone interact. energy: -1.066 local terms energy: -261.410599 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -80.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -846.598430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.598430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.598430 (E_RNA) where: Base-Base interactions energy: -600.475 where: short stacking energy: -241.571 Base-Backbone interact. energy: -0.421 local terms energy: -245.702397 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -835.082732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.082732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.082732 (E_RNA) where: Base-Base interactions energy: -579.954 where: short stacking energy: -250.932 Base-Backbone interact. energy: 0.868 local terms energy: -255.996298 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -732.210869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.210869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.210869 (E_RNA) where: Base-Base interactions energy: -513.503 where: short stacking energy: -201.665 Base-Backbone interact. energy: -0.272 local terms energy: -218.435335 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -729.945659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.945659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.945659 (E_RNA) where: Base-Base interactions energy: -497.203 where: short stacking energy: -217.963 Base-Backbone interact. energy: 0.030 local terms energy: -232.773089 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -686.592262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.592262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.592262 (E_RNA) where: Base-Base interactions energy: -472.287 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.551 local terms energy: -213.754344 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -541.917700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917700 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.875 local terms energy: -187.229236 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -388.875688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.875688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875688 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -107.495 Base-Backbone interact. energy: -0.503 local terms energy: -162.373047 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -367.775875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.775875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.775875 (E_RNA) where: Base-Base interactions energy: -218.327 where: short stacking energy: -104.037 Base-Backbone interact. energy: 0.202 local terms energy: -149.651111 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -216.199758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199758 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -63.993 Base-Backbone interact. energy: -0.435 local terms energy: -137.953721 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -883.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.319723 (E_RNA) where: Base-Base interactions energy: -614.468 where: short stacking energy: -260.645 Base-Backbone interact. energy: -0.528 local terms energy: -268.324576 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -82.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -860.076673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.076673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.076673 (E_RNA) where: Base-Base interactions energy: -604.788 where: short stacking energy: -251.031 Base-Backbone interact. energy: -1.318 local terms energy: -253.970605 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -833.232007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.232007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.232007 (E_RNA) where: Base-Base interactions energy: -574.651 where: short stacking energy: -253.258 Base-Backbone interact. energy: -1.752 local terms energy: -256.828490 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -754.254068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.254068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.254068 (E_RNA) where: Base-Base interactions energy: -515.005 where: short stacking energy: -219.053 Base-Backbone interact. energy: -1.099 local terms energy: -238.150756 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -717.709640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.709640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.709640 (E_RNA) where: Base-Base interactions energy: -487.503 where: short stacking energy: -208.861 Base-Backbone interact. energy: -1.245 local terms energy: -228.962055 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -698.596789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.596789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.596789 (E_RNA) where: Base-Base interactions energy: -478.707 where: short stacking energy: -207.761 Base-Backbone interact. energy: -1.047 local terms energy: -218.843244 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -543.593368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.593368 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.618 local terms energy: -193.758152 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -403.754602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.754602 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.830 local terms energy: -177.356418 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -211.751221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.751221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.751221 (E_RNA) where: Base-Base interactions energy: -66.158 where: short stacking energy: -56.137 Base-Backbone interact. energy: -0.695 local terms energy: -144.898724 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -203.852127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.852127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.852127 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -54.127 Base-Backbone interact. energy: 0.242 local terms energy: -133.410040 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -892.914350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.914350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.914350 (E_RNA) where: Base-Base interactions energy: -610.048 where: short stacking energy: -265.780 Base-Backbone interact. energy: -0.447 local terms energy: -282.418989 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -861.537404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.537404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.537404 (E_RNA) where: Base-Base interactions energy: -613.500 where: short stacking energy: -243.873 Base-Backbone interact. energy: 0.033 local terms energy: -248.071101 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -73.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -849.479989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.479989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.479989 (E_RNA) where: Base-Base interactions energy: -585.098 where: short stacking energy: -246.858 Base-Backbone interact. energy: -2.511 local terms energy: -261.870199 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -773.446329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.446329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.446329 (E_RNA) where: Base-Base interactions energy: -541.008 where: short stacking energy: -231.918 Base-Backbone interact. energy: -2.516 local terms energy: -229.922128 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -699.312642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.312642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.312642 (E_RNA) where: Base-Base interactions energy: -485.004 where: short stacking energy: -202.024 Base-Backbone interact. energy: -0.591 local terms energy: -213.718017 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -701.714749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.714749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.714749 (E_RNA) where: Base-Base interactions energy: -468.624 where: short stacking energy: -217.060 Base-Backbone interact. energy: -0.677 local terms energy: -232.413465 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -531.118213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.118213 (E_RNA) where: Base-Base interactions energy: -341.066 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.589 local terms energy: -189.463853 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -396.003043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003043 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -128.850 Base-Backbone interact. energy: -1.041 local terms energy: -160.993737 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -224.475412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.475412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.475412 (E_RNA) where: Base-Base interactions energy: -111.116 where: short stacking energy: -76.262 Base-Backbone interact. energy: 1.634 local terms energy: -114.994061 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: 6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -191.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.798364 (E_RNA) where: Base-Base interactions energy: -70.946 where: short stacking energy: -53.407 Base-Backbone interact. energy: 0.066 local terms energy: -120.917596 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -879.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.230765 (E_RNA) where: Base-Base interactions energy: -611.276 where: short stacking energy: -262.803 Base-Backbone interact. energy: -1.719 local terms energy: -266.235716 where: bonds (distance) C4'-P energy: -49.519 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -83.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -848.072075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.072075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.072075 (E_RNA) where: Base-Base interactions energy: -584.793 where: short stacking energy: -251.955 Base-Backbone interact. energy: 1.350 local terms energy: -264.628467 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -851.576360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.576360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.576360 (E_RNA) where: Base-Base interactions energy: -603.281 where: short stacking energy: -245.349 Base-Backbone interact. energy: -1.057 local terms energy: -247.238326 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -70.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -752.318027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.318027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.318027 (E_RNA) where: Base-Base interactions energy: -514.942 where: short stacking energy: -212.766 Base-Backbone interact. energy: -1.056 local terms energy: -236.319890 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -700.377131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.377131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.377131 (E_RNA) where: Base-Base interactions energy: -483.869 where: short stacking energy: -201.811 Base-Backbone interact. energy: -1.070 local terms energy: -215.438100 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -711.235161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.235161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.235161 (E_RNA) where: Base-Base interactions energy: -475.749 where: short stacking energy: -217.325 Base-Backbone interact. energy: -0.302 local terms energy: -235.184452 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -67.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -542.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062900 (E_RNA) where: Base-Base interactions energy: -335.881 where: short stacking energy: -162.537 Base-Backbone interact. energy: 1.309 local terms energy: -207.490919 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -451.656719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.656719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.656719 (E_RNA) where: Base-Base interactions energy: -285.622 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.506 local terms energy: -165.528931 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -249.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.615515 (E_RNA) where: Base-Base interactions energy: -122.150 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.207 local terms energy: -127.259011 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -187.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.193701 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -49.448 Base-Backbone interact. energy: 0.356 local terms energy: -133.666421 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: 8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -870.798642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.798642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.798642 (E_RNA) where: Base-Base interactions energy: -611.887 where: short stacking energy: -255.194 Base-Backbone interact. energy: -1.802 local terms energy: -257.109595 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -832.938726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.938726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.938726 (E_RNA) where: Base-Base interactions energy: -570.120 where: short stacking energy: -240.873 Base-Backbone interact. energy: -1.720 local terms energy: -261.099464 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -74.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -831.376258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.376258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.376258 (E_RNA) where: Base-Base interactions energy: -585.030 where: short stacking energy: -253.125 Base-Backbone interact. energy: -1.224 local terms energy: -245.121733 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -763.106418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.106418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.106418 (E_RNA) where: Base-Base interactions energy: -538.766 where: short stacking energy: -226.328 Base-Backbone interact. energy: 0.500 local terms energy: -224.841190 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -729.439758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439758 (E_RNA) where: Base-Base interactions energy: -497.033 where: short stacking energy: -225.527 Base-Backbone interact. energy: -1.021 local terms energy: -231.385347 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -672.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.650348 (E_RNA) where: Base-Base interactions energy: -457.407 where: short stacking energy: -192.264 Base-Backbone interact. energy: 3.737 local terms energy: -218.980072 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -509.425220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425220 (E_RNA) where: Base-Base interactions energy: -310.466 where: short stacking energy: -133.128 Base-Backbone interact. energy: -1.327 local terms energy: -197.631660 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -447.325373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.325373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.325373 (E_RNA) where: Base-Base interactions energy: -281.983 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.742 local terms energy: -164.599811 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -222.366947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.366947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.366947 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -57.612 Base-Backbone interact. energy: 1.365 local terms energy: -156.532201 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -201.690726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.690726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.690726 (E_RNA) where: Base-Base interactions energy: -59.993 where: short stacking energy: -54.530 Base-Backbone interact. energy: -0.027 local terms energy: -141.670393 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: 5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -891.345100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.345100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.345100 (E_RNA) where: Base-Base interactions energy: -617.992 where: short stacking energy: -273.592 Base-Backbone interact. energy: -1.021 local terms energy: -272.331737 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -83.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -868.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.745939 (E_RNA) where: Base-Base interactions energy: -607.975 where: short stacking energy: -245.544 Base-Backbone interact. energy: -0.582 local terms energy: -260.189367 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -838.397546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.397546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.397546 (E_RNA) where: Base-Base interactions energy: -569.916 where: short stacking energy: -250.679 Base-Backbone interact. energy: -0.657 local terms energy: -267.824162 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -744.655972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.655972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.655972 (E_RNA) where: Base-Base interactions energy: -524.070 where: short stacking energy: -216.682 Base-Backbone interact. energy: -0.783 local terms energy: -219.803185 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -716.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.894760 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -214.572 Base-Backbone interact. energy: -0.548 local terms energy: -227.240142 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -685.127721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.127721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.127721 (E_RNA) where: Base-Base interactions energy: -460.357 where: short stacking energy: -203.585 Base-Backbone interact. energy: 1.150 local terms energy: -225.920609 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -523.705404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705404 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -156.501 Base-Backbone interact. energy: 1.780 local terms energy: -193.619498 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -430.104292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.104292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.104292 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -131.973 Base-Backbone interact. energy: -3.466 local terms energy: -176.692247 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -223.694361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694361 (E_RNA) where: Base-Base interactions energy: -78.202 where: short stacking energy: -52.183 Base-Backbone interact. energy: -0.287 local terms energy: -145.205731 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -219.505314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.505314 (E_RNA) where: Base-Base interactions energy: -81.148 where: short stacking energy: -59.158 Base-Backbone interact. energy: 1.734 local terms energy: -140.091592 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -869.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.692374 (E_RNA) where: Base-Base interactions energy: -612.550 where: short stacking energy: -270.260 Base-Backbone interact. energy: -0.316 local terms energy: -256.826393 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -82.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -847.355499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.355499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.355499 (E_RNA) where: Base-Base interactions energy: -604.591 where: short stacking energy: -247.274 Base-Backbone interact. energy: -0.724 local terms energy: -242.039945 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -820.848595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.848595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.848595 (E_RNA) where: Base-Base interactions energy: -564.612 where: short stacking energy: -251.963 Base-Backbone interact. energy: -0.181 local terms energy: -256.056109 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -772.212862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.212862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.212862 (E_RNA) where: Base-Base interactions energy: -525.371 where: short stacking energy: -225.743 Base-Backbone interact. energy: -1.953 local terms energy: -244.888716 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -717.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.195612 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -211.158 Base-Backbone interact. energy: -0.815 local terms energy: -231.407242 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -667.247702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.247702 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -189.428 Base-Backbone interact. energy: -0.493 local terms energy: -227.174526 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -41.981 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -505.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473513 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -157.826 Base-Backbone interact. energy: 0.129 local terms energy: -182.402279 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -420.331190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.331190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.331190 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -118.922 Base-Backbone interact. energy: -1.383 local terms energy: -189.228048 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -212.324688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.324688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.324688 (E_RNA) where: Base-Base interactions energy: -72.971 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.610 local terms energy: -138.743104 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: 8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -179.908569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.908569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.908569 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -38.723 Base-Backbone interact. energy: 0.006 local terms energy: -111.819943 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: 18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -867.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.356260 (E_RNA) where: Base-Base interactions energy: -599.599 where: short stacking energy: -258.135 Base-Backbone interact. energy: -0.373 local terms energy: -267.384368 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -56.257 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -844.746902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.746902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.746902 (E_RNA) where: Base-Base interactions energy: -603.133 where: short stacking energy: -244.113 Base-Backbone interact. energy: -0.225 local terms energy: -241.388832 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -37.326 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -69.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -828.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.159744 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -241.077 Base-Backbone interact. energy: -0.724 local terms energy: -252.209482 where: bonds (distance) C4'-P energy: -45.767 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -772.798971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.798971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.798971 (E_RNA) where: Base-Base interactions energy: -535.161 where: short stacking energy: -234.910 Base-Backbone interact. energy: -0.362 local terms energy: -237.276441 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -719.102975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.102975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.102975 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -220.285 Base-Backbone interact. energy: -1.095 local terms energy: -224.453005 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -719.978036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.978036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.978036 (E_RNA) where: Base-Base interactions energy: -492.320 where: short stacking energy: -205.310 Base-Backbone interact. energy: -1.788 local terms energy: -225.869979 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -507.960002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.960002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.960002 (E_RNA) where: Base-Base interactions energy: -321.071 where: short stacking energy: -148.287 Base-Backbone interact. energy: -1.199 local terms energy: -185.690424 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -482.770227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.770227 (E_RNA) where: Base-Base interactions energy: -319.579 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.990 local terms energy: -162.201001 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -211.325495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.325495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.325495 (E_RNA) where: Base-Base interactions energy: -86.623 where: short stacking energy: -63.208 Base-Backbone interact. energy: 0.211 local terms energy: -124.912992 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: 13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -203.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.106448 (E_RNA) where: Base-Base interactions energy: -73.758 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.592 local terms energy: -128.756100 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -858.931626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.931626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.931626 (E_RNA) where: Base-Base interactions energy: -596.605 where: short stacking energy: -250.636 Base-Backbone interact. energy: -1.191 local terms energy: -261.136067 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -879.381764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.381764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.381764 (E_RNA) where: Base-Base interactions energy: -622.536 where: short stacking energy: -275.446 Base-Backbone interact. energy: -1.585 local terms energy: -255.261073 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -79.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -839.071409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.071409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.071409 (E_RNA) where: Base-Base interactions energy: -580.881 where: short stacking energy: -226.955 Base-Backbone interact. energy: 2.919 local terms energy: -261.110019 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -781.708605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.708605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.708605 (E_RNA) where: Base-Base interactions energy: -541.905 where: short stacking energy: -212.384 Base-Backbone interact. energy: -1.756 local terms energy: -238.047004 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -70.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -702.650800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.650800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.650800 (E_RNA) where: Base-Base interactions energy: -493.837 where: short stacking energy: -209.223 Base-Backbone interact. energy: -1.765 local terms energy: -207.049088 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -712.603236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.603236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.603236 (E_RNA) where: Base-Base interactions energy: -482.682 where: short stacking energy: -201.663 Base-Backbone interact. energy: -1.350 local terms energy: -228.571244 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -521.312462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.312462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.312462 (E_RNA) where: Base-Base interactions energy: -329.511 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.682 local terms energy: -191.120028 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -483.825998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.825998 (E_RNA) where: Base-Base interactions energy: -299.398 where: short stacking energy: -149.098 Base-Backbone interact. energy: -1.935 local terms energy: -182.492975 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -222.081228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.081228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.081228 (E_RNA) where: Base-Base interactions energy: -96.308 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.059 local terms energy: -125.713647 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: 2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -200.076483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.076483 (E_RNA) where: Base-Base interactions energy: -77.999 where: short stacking energy: -47.420 Base-Backbone interact. energy: 0.087 local terms energy: -122.164808 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -892.310404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.310404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.310404 (E_RNA) where: Base-Base interactions energy: -633.287 where: short stacking energy: -260.684 Base-Backbone interact. energy: -0.802 local terms energy: -258.221226 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -844.442683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.442683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.442683 (E_RNA) where: Base-Base interactions energy: -594.016 where: short stacking energy: -233.290 Base-Backbone interact. energy: -2.406 local terms energy: -248.020564 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -868.866877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.866877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.866877 (E_RNA) where: Base-Base interactions energy: -607.899 where: short stacking energy: -257.411 Base-Backbone interact. energy: -1.255 local terms energy: -259.712678 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -807.079506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.079506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.079506 (E_RNA) where: Base-Base interactions energy: -561.375 where: short stacking energy: -230.294 Base-Backbone interact. energy: 0.005 local terms energy: -245.709259 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -72.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -728.279384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.279384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.279384 (E_RNA) where: Base-Base interactions energy: -492.268 where: short stacking energy: -223.747 Base-Backbone interact. energy: -0.588 local terms energy: -235.423225 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -713.239762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.239762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.239762 (E_RNA) where: Base-Base interactions energy: -485.822 where: short stacking energy: -205.987 Base-Backbone interact. energy: -0.322 local terms energy: -227.095159 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -536.056533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.056533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056533 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -169.510 Base-Backbone interact. energy: -1.866 local terms energy: -181.927792 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -436.999355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.999355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.999355 (E_RNA) where: Base-Base interactions energy: -274.901 where: short stacking energy: -125.691 Base-Backbone interact. energy: -1.045 local terms energy: -161.053465 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -234.913543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.913543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.913543 (E_RNA) where: Base-Base interactions energy: -83.030 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.445 local terms energy: -151.438735 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -206.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.540775 (E_RNA) where: Base-Base interactions energy: -89.202 where: short stacking energy: -53.299 Base-Backbone interact. energy: -0.977 local terms energy: -116.362761 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -863.732714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.732714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.732714 (E_RNA) where: Base-Base interactions energy: -598.459 where: short stacking energy: -249.867 Base-Backbone interact. energy: -0.752 local terms energy: -264.521081 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -855.560308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.560308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.560308 (E_RNA) where: Base-Base interactions energy: -595.128 where: short stacking energy: -247.982 Base-Backbone interact. energy: -0.896 local terms energy: -259.536768 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -71.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -873.541134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.541134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.541134 (E_RNA) where: Base-Base interactions energy: -603.978 where: short stacking energy: -258.849 Base-Backbone interact. energy: -1.915 local terms energy: -267.648182 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -790.445197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.445197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.445197 (E_RNA) where: Base-Base interactions energy: -555.998 where: short stacking energy: -226.650 Base-Backbone interact. energy: -2.734 local terms energy: -231.713474 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -71.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -719.899686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.899686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.899686 (E_RNA) where: Base-Base interactions energy: -477.524 where: short stacking energy: -213.554 Base-Backbone interact. energy: -0.075 local terms energy: -242.300866 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -673.471065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.471065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.471065 (E_RNA) where: Base-Base interactions energy: -453.866 where: short stacking energy: -194.132 Base-Backbone interact. energy: -0.114 local terms energy: -219.491206 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -431.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.963486 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.915 local terms energy: -173.231627 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -462.058186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.058186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.058186 (E_RNA) where: Base-Base interactions energy: -285.085 where: short stacking energy: -131.720 Base-Backbone interact. energy: 0.371 local terms energy: -177.344483 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -217.118572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.118572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118572 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -54.365 Base-Backbone interact. energy: 0.248 local terms energy: -149.567613 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -219.925064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.925064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925064 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.602 local terms energy: -126.693217 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -855.378835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.378835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.378835 (E_RNA) where: Base-Base interactions energy: -602.024 where: short stacking energy: -234.672 Base-Backbone interact. energy: -2.188 local terms energy: -251.166814 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -869.308416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.308416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.308416 (E_RNA) where: Base-Base interactions energy: -604.776 where: short stacking energy: -267.863 Base-Backbone interact. energy: -2.121 local terms energy: -262.411690 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -79.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -831.683512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.683512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.683512 (E_RNA) where: Base-Base interactions energy: -596.087 where: short stacking energy: -240.303 Base-Backbone interact. energy: -0.434 local terms energy: -235.162661 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -784.098695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.098695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.098695 (E_RNA) where: Base-Base interactions energy: -548.832 where: short stacking energy: -226.911 Base-Backbone interact. energy: -1.795 local terms energy: -233.472331 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -725.684994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.684994 (E_RNA) where: Base-Base interactions energy: -492.993 where: short stacking energy: -222.667 Base-Backbone interact. energy: 0.220 local terms energy: -232.911503 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -671.687645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.687645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.687645 (E_RNA) where: Base-Base interactions energy: -461.195 where: short stacking energy: -182.264 Base-Backbone interact. energy: -0.657 local terms energy: -209.835479 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -53.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -429.773393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.773393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.773393 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.703 local terms energy: -169.478298 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -441.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218187 (E_RNA) where: Base-Base interactions energy: -281.019 where: short stacking energy: -134.948 Base-Backbone interact. energy: 0.110 local terms energy: -160.308798 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -214.868224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.868224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.868224 (E_RNA) where: Base-Base interactions energy: -77.816 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.782 local terms energy: -136.270029 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: 9.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -191.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.835845 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -55.083 Base-Backbone interact. energy: 0.241 local terms energy: -133.061546 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: 3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -870.735037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.735037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.735037 (E_RNA) where: Base-Base interactions energy: -606.290 where: short stacking energy: -258.310 Base-Backbone interact. energy: -1.174 local terms energy: -263.270930 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -54.256 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -75.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -868.177962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.177962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.177962 (E_RNA) where: Base-Base interactions energy: -593.562 where: short stacking energy: -253.727 Base-Backbone interact. energy: -2.490 local terms energy: -272.125310 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -42.037 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -802.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.259008 (E_RNA) where: Base-Base interactions energy: -555.287 where: short stacking energy: -238.854 Base-Backbone interact. energy: 1.493 local terms energy: -248.464782 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -73.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -784.163123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.163123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.163123 (E_RNA) where: Base-Base interactions energy: -549.295 where: short stacking energy: -220.682 Base-Backbone interact. energy: -1.571 local terms energy: -233.297452 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -715.742939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.742939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.742939 (E_RNA) where: Base-Base interactions energy: -479.985 where: short stacking energy: -218.641 Base-Backbone interact. energy: -2.145 local terms energy: -233.613428 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -711.933207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.933207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.933207 (E_RNA) where: Base-Base interactions energy: -476.638 where: short stacking energy: -211.056 Base-Backbone interact. energy: -0.709 local terms energy: -234.586198 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -64.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -456.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.629010 (E_RNA) where: Base-Base interactions energy: -287.051 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.536 local terms energy: -169.042169 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -420.515920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.515920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.515920 (E_RNA) where: Base-Base interactions energy: -242.734 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.321 local terms energy: -177.460581 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -223.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.159352 (E_RNA) where: Base-Base interactions energy: -92.478 where: short stacking energy: -62.098 Base-Backbone interact. energy: 3.422 local terms energy: -134.103283 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: 1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -196.910462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.910462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.910462 (E_RNA) where: Base-Base interactions energy: -79.929 where: short stacking energy: -58.865 Base-Backbone interact. energy: 2.829 local terms energy: -119.810228 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: 7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -860.350852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.350852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.350852 (E_RNA) where: Base-Base interactions energy: -600.742 where: short stacking energy: -236.466 Base-Backbone interact. energy: -0.439 local terms energy: -259.169507 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -71.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -878.509957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.509957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.509957 (E_RNA) where: Base-Base interactions energy: -611.446 where: short stacking energy: -273.942 Base-Backbone interact. energy: -0.969 local terms energy: -266.094958 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -795.573283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.573283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.573283 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -225.998 Base-Backbone interact. energy: -0.260 local terms energy: -239.241959 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -769.029032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.029032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.029032 (E_RNA) where: Base-Base interactions energy: -528.203 where: short stacking energy: -225.143 Base-Backbone interact. energy: -2.195 local terms energy: -238.630263 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -704.390154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.390154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.390154 (E_RNA) where: Base-Base interactions energy: -487.142 where: short stacking energy: -207.796 Base-Backbone interact. energy: -1.767 local terms energy: -215.480660 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -57.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -724.997563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.997563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.997563 (E_RNA) where: Base-Base interactions energy: -509.211 where: short stacking energy: -233.270 Base-Backbone interact. energy: -0.453 local terms energy: -215.333555 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -477.073849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.073849 (E_RNA) where: Base-Base interactions energy: -284.290 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.271 local terms energy: -192.513212 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -405.379827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.379827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.379827 (E_RNA) where: Base-Base interactions energy: -228.940 where: short stacking energy: -104.800 Base-Backbone interact. energy: -1.490 local terms energy: -174.949395 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -14.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -244.119842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.119842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.119842 (E_RNA) where: Base-Base interactions energy: -101.536 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.676 local terms energy: -141.907971 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -208.166736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.166736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166736 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -70.305 Base-Backbone interact. energy: -1.459 local terms energy: -119.784459 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: 5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -884.920695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.920695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.920695 (E_RNA) where: Base-Base interactions energy: -612.643 where: short stacking energy: -258.382 Base-Backbone interact. energy: -0.872 local terms energy: -271.405074 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -858.358629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.358629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.358629 (E_RNA) where: Base-Base interactions energy: -599.891 where: short stacking energy: -238.346 Base-Backbone interact. energy: 0.664 local terms energy: -259.131490 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -67.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -814.624610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.624610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.624610 (E_RNA) where: Base-Base interactions energy: -559.673 where: short stacking energy: -230.970 Base-Backbone interact. energy: -0.894 local terms energy: -254.057284 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -75.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -772.299326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.299326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.299326 (E_RNA) where: Base-Base interactions energy: -537.124 where: short stacking energy: -233.644 Base-Backbone interact. energy: -1.664 local terms energy: -233.511665 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -722.467975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.467975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.467975 (E_RNA) where: Base-Base interactions energy: -487.386 where: short stacking energy: -224.848 Base-Backbone interact. energy: -1.056 local terms energy: -234.025128 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -724.582437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.582437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.582437 (E_RNA) where: Base-Base interactions energy: -492.927 where: short stacking energy: -223.769 Base-Backbone interact. energy: 0.426 local terms energy: -232.081121 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -69.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -497.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.305281 (E_RNA) where: Base-Base interactions energy: -299.087 where: short stacking energy: -146.264 Base-Backbone interact. energy: 0.048 local terms energy: -198.266750 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -409.955658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.955658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.955658 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -136.747 Base-Backbone interact. energy: 0.202 local terms energy: -160.729200 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -210.317288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.317288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.317288 (E_RNA) where: Base-Base interactions energy: -86.416 where: short stacking energy: -82.583 Base-Backbone interact. energy: 1.208 local terms energy: -125.109898 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -202.580543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580543 (E_RNA) where: Base-Base interactions energy: -62.426 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.944 local terms energy: -139.210509 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -879.716154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.716154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.716154 (E_RNA) where: Base-Base interactions energy: -611.486 where: short stacking energy: -270.878 Base-Backbone interact. energy: 0.308 local terms energy: -268.537813 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -84.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -879.998273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.998273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.998273 (E_RNA) where: Base-Base interactions energy: -633.072 where: short stacking energy: -259.418 Base-Backbone interact. energy: -0.704 local terms energy: -246.222247 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -74.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -822.784246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.784246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.784246 (E_RNA) where: Base-Base interactions energy: -582.129 where: short stacking energy: -249.888 Base-Backbone interact. energy: -1.284 local terms energy: -239.372005 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -800.872186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.872186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.872186 (E_RNA) where: Base-Base interactions energy: -561.528 where: short stacking energy: -228.740 Base-Backbone interact. energy: -1.379 local terms energy: -237.965416 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -736.081231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.081231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.081231 (E_RNA) where: Base-Base interactions energy: -486.987 where: short stacking energy: -218.949 Base-Backbone interact. energy: 0.009 local terms energy: -249.103316 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -696.905855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.905855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.905855 (E_RNA) where: Base-Base interactions energy: -476.699 where: short stacking energy: -202.719 Base-Backbone interact. energy: -0.348 local terms energy: -219.859245 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -493.279473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279473 (E_RNA) where: Base-Base interactions energy: -309.737 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.226 local terms energy: -183.316503 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -445.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.463996 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.371 local terms energy: -191.342649 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -211.744380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.744380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744380 (E_RNA) where: Base-Base interactions energy: -71.606 where: short stacking energy: -66.825 Base-Backbone interact. energy: -1.291 local terms energy: -138.846796 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: 4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -193.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.750208 (E_RNA) where: Base-Base interactions energy: -73.481 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.451 local terms energy: -119.818165 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: 2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -893.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.707106 (E_RNA) where: Base-Base interactions energy: -634.454 where: short stacking energy: -257.574 Base-Backbone interact. energy: -0.857 local terms energy: -258.395712 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -73.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -863.271002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.271002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.271002 (E_RNA) where: Base-Base interactions energy: -596.434 where: short stacking energy: -255.191 Base-Backbone interact. energy: -1.639 local terms energy: -265.198660 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -81.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -839.571518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.571518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.571518 (E_RNA) where: Base-Base interactions energy: -587.776 where: short stacking energy: -247.229 Base-Backbone interact. energy: -0.157 local terms energy: -251.638096 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -812.911087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.911087 (E_RNA) where: Base-Base interactions energy: -569.709 where: short stacking energy: -242.492 Base-Backbone interact. energy: -0.434 local terms energy: -242.768037 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -709.237266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.237266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.237266 (E_RNA) where: Base-Base interactions energy: -478.949 where: short stacking energy: -207.168 Base-Backbone interact. energy: 0.454 local terms energy: -230.741968 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -61.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -701.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.973101 (E_RNA) where: Base-Base interactions energy: -472.623 where: short stacking energy: -200.866 Base-Backbone interact. energy: -0.317 local terms energy: -229.033560 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -524.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533054 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.362 local terms energy: -207.291688 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -416.001573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.001573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001573 (E_RNA) where: Base-Base interactions energy: -249.024 where: short stacking energy: -122.815 Base-Backbone interact. energy: -1.007 local terms energy: -165.969940 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -221.624938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.624938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624938 (E_RNA) where: Base-Base interactions energy: -88.411 where: short stacking energy: -74.307 Base-Backbone interact. energy: 0.791 local terms energy: -134.004430 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -203.813752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.813752 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -57.506 Base-Backbone interact. energy: 4.026 local terms energy: -135.032048 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: 10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -901.585660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.585660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.585660 (E_RNA) where: Base-Base interactions energy: -639.427 where: short stacking energy: -259.045 Base-Backbone interact. energy: -1.175 local terms energy: -260.984105 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -868.541208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.541208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.541208 (E_RNA) where: Base-Base interactions energy: -601.703 where: short stacking energy: -263.723 Base-Backbone interact. energy: -0.023 local terms energy: -266.814409 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -852.371439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.371439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.371439 (E_RNA) where: Base-Base interactions energy: -588.556 where: short stacking energy: -253.878 Base-Backbone interact. energy: -0.298 local terms energy: -263.517471 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -796.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647085 (E_RNA) where: Base-Base interactions energy: -546.276 where: short stacking energy: -224.084 Base-Backbone interact. energy: -0.550 local terms energy: -249.821609 where: bonds (distance) C4'-P energy: -51.896 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -732.081654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.081654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.081654 (E_RNA) where: Base-Base interactions energy: -503.921 where: short stacking energy: -222.588 Base-Backbone interact. energy: -0.830 local terms energy: -227.330456 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -707.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.547662 (E_RNA) where: Base-Base interactions energy: -476.726 where: short stacking energy: -217.241 Base-Backbone interact. energy: -0.293 local terms energy: -230.528431 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -61.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.612074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.612074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612074 (E_RNA) where: Base-Base interactions energy: -315.539 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.950 local terms energy: -213.123221 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -394.154022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.154022 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.997 local terms energy: -156.455533 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -218.066994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.066994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.066994 (E_RNA) where: Base-Base interactions energy: -78.424 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.574 local terms energy: -139.068708 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -225.507053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507053 (E_RNA) where: Base-Base interactions energy: -80.572 where: short stacking energy: -57.496 Base-Backbone interact. energy: -1.012 local terms energy: -143.923049 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -884.009821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.009821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009821 (E_RNA) where: Base-Base interactions energy: -609.597 where: short stacking energy: -264.668 Base-Backbone interact. energy: -0.630 local terms energy: -273.782987 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -866.935382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.935382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.935382 (E_RNA) where: Base-Base interactions energy: -614.829 where: short stacking energy: -249.519 Base-Backbone interact. energy: -0.104 local terms energy: -252.002704 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -813.740128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.740128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.740128 (E_RNA) where: Base-Base interactions energy: -576.273 where: short stacking energy: -225.033 Base-Backbone interact. energy: -0.396 local terms energy: -237.071197 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -792.718633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.718633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.718633 (E_RNA) where: Base-Base interactions energy: -550.160 where: short stacking energy: -226.114 Base-Backbone interact. energy: -1.357 local terms energy: -241.200663 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -71.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -738.775785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.775785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.775785 (E_RNA) where: Base-Base interactions energy: -507.870 where: short stacking energy: -210.602 Base-Backbone interact. energy: -0.362 local terms energy: -230.544243 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -710.839230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.839230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.839230 (E_RNA) where: Base-Base interactions energy: -492.747 where: short stacking energy: -222.064 Base-Backbone interact. energy: -0.533 local terms energy: -217.559480 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -531.893459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.893459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.893459 (E_RNA) where: Base-Base interactions energy: -348.371 where: short stacking energy: -159.728 Base-Backbone interact. energy: 6.429 local terms energy: -189.952123 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -433.525104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.525104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525104 (E_RNA) where: Base-Base interactions energy: -254.242 where: short stacking energy: -131.666 Base-Backbone interact. energy: 0.250 local terms energy: -179.533970 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -211.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.807786 (E_RNA) where: Base-Base interactions energy: -98.155 where: short stacking energy: -68.116 Base-Backbone interact. energy: 1.486 local terms energy: -115.138427 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: 10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -207.439169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.439169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439169 (E_RNA) where: Base-Base interactions energy: -86.948 where: short stacking energy: -67.846 Base-Backbone interact. energy: 1.216 local terms energy: -121.707509 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -884.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.962606 (E_RNA) where: Base-Base interactions energy: -618.254 where: short stacking energy: -265.551 Base-Backbone interact. energy: -1.705 local terms energy: -265.003456 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -82.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -852.736092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.736092 (E_RNA) where: Base-Base interactions energy: -596.487 where: short stacking energy: -251.488 Base-Backbone interact. energy: 3.153 local terms energy: -259.401520 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -868.556206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.556206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.556206 (E_RNA) where: Base-Base interactions energy: -599.516 where: short stacking energy: -243.835 Base-Backbone interact. energy: -0.645 local terms energy: -268.394735 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -42.131 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -778.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.977917 (E_RNA) where: Base-Base interactions energy: -536.223 where: short stacking energy: -221.055 Base-Backbone interact. energy: -0.967 local terms energy: -241.787617 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -743.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.176775 (E_RNA) where: Base-Base interactions energy: -501.083 where: short stacking energy: -222.827 Base-Backbone interact. energy: -0.878 local terms energy: -241.215442 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -713.795325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.795325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.795325 (E_RNA) where: Base-Base interactions energy: -486.488 where: short stacking energy: -224.575 Base-Backbone interact. energy: -1.083 local terms energy: -226.224593 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -527.127781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.127781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.127781 (E_RNA) where: Base-Base interactions energy: -336.723 where: short stacking energy: -156.544 Base-Backbone interact. energy: -2.073 local terms energy: -188.331131 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -434.722481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.722481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.722481 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -110.683 Base-Backbone interact. energy: 1.414 local terms energy: -177.053316 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -216.410059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.410059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.410059 (E_RNA) where: Base-Base interactions energy: -85.438 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.870 local terms energy: -130.102457 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -225.023243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023243 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -68.867 Base-Backbone interact. energy: 1.677 local terms energy: -157.452520 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -879.199464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.199464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.199464 (E_RNA) where: Base-Base interactions energy: -617.595 where: short stacking energy: -266.911 Base-Backbone interact. energy: -0.108 local terms energy: -261.496540 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -874.993643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.993643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.993643 (E_RNA) where: Base-Base interactions energy: -634.662 where: short stacking energy: -260.475 Base-Backbone interact. energy: 6.410 local terms energy: -246.741896 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -859.305699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.305699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.305699 (E_RNA) where: Base-Base interactions energy: -607.212 where: short stacking energy: -244.507 Base-Backbone interact. energy: -3.227 local terms energy: -248.866732 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -785.300038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.300038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.300038 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -227.707 Base-Backbone interact. energy: -0.289 local terms energy: -240.711329 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -698.021157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.021157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.021157 (E_RNA) where: Base-Base interactions energy: -471.181 where: short stacking energy: -206.316 Base-Backbone interact. energy: -0.790 local terms energy: -226.050047 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -60.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -719.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.617508 (E_RNA) where: Base-Base interactions energy: -490.531 where: short stacking energy: -204.293 Base-Backbone interact. energy: 1.065 local terms energy: -230.151976 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -62.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -455.092858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.092858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.092858 (E_RNA) where: Base-Base interactions energy: -282.180 where: short stacking energy: -139.344 Base-Backbone interact. energy: -2.024 local terms energy: -170.889134 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -505.780869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.780869 (E_RNA) where: Base-Base interactions energy: -326.511 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.522 local terms energy: -178.748189 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -222.607919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.607919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.607919 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -60.853 Base-Backbone interact. energy: 0.403 local terms energy: -129.388492 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: 10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -214.833033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.833033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.833033 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -59.847 Base-Backbone interact. energy: -0.674 local terms energy: -134.660958 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -892.384739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.384739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.384739 (E_RNA) where: Base-Base interactions energy: -611.702 where: short stacking energy: -267.033 Base-Backbone interact. energy: -1.364 local terms energy: -279.318336 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -874.551713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.551713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.551713 (E_RNA) where: Base-Base interactions energy: -609.448 where: short stacking energy: -244.970 Base-Backbone interact. energy: -0.899 local terms energy: -264.204352 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -852.556885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.556885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.556885 (E_RNA) where: Base-Base interactions energy: -611.575 where: short stacking energy: -249.234 Base-Backbone interact. energy: 3.504 local terms energy: -244.485726 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -776.354558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.354558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.354558 (E_RNA) where: Base-Base interactions energy: -537.483 where: short stacking energy: -225.104 Base-Backbone interact. energy: -0.406 local terms energy: -238.465995 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -75.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -712.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.467757 (E_RNA) where: Base-Base interactions energy: -493.754 where: short stacking energy: -227.368 Base-Backbone interact. energy: -1.698 local terms energy: -217.015032 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -65.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -707.732128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.732128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732128 (E_RNA) where: Base-Base interactions energy: -480.690 where: short stacking energy: -196.360 Base-Backbone interact. energy: -0.701 local terms energy: -226.340575 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -61.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -429.617487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.617487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.617487 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -132.915 Base-Backbone interact. energy: 3.012 local terms energy: -180.532861 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -467.090549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.090549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.090549 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.834 local terms energy: -172.528095 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -216.894225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.894225 (E_RNA) where: Base-Base interactions energy: -84.524 where: short stacking energy: -69.871 Base-Backbone interact. energy: 0.498 local terms energy: -132.868360 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -199.349851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.349851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.349851 (E_RNA) where: Base-Base interactions energy: -102.682 where: short stacking energy: -54.930 Base-Backbone interact. energy: -0.603 local terms energy: -96.064259 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: 9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -890.327331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.327331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.327331 (E_RNA) where: Base-Base interactions energy: -618.618 where: short stacking energy: -253.597 Base-Backbone interact. energy: 1.784 local terms energy: -273.494047 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -76.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -866.688224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.688224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.688224 (E_RNA) where: Base-Base interactions energy: -601.797 where: short stacking energy: -255.368 Base-Backbone interact. energy: -3.329 local terms energy: -261.562440 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -848.864150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.864150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.864150 (E_RNA) where: Base-Base interactions energy: -595.957 where: short stacking energy: -246.449 Base-Backbone interact. energy: -0.085 local terms energy: -252.822854 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -796.702867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.702867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.702867 (E_RNA) where: Base-Base interactions energy: -559.616 where: short stacking energy: -235.635 Base-Backbone interact. energy: -0.900 local terms energy: -236.187379 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -71.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -717.533972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.533972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.533972 (E_RNA) where: Base-Base interactions energy: -488.699 where: short stacking energy: -223.816 Base-Backbone interact. energy: -1.488 local terms energy: -227.347332 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -690.857318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.857318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.857318 (E_RNA) where: Base-Base interactions energy: -467.103 where: short stacking energy: -206.235 Base-Backbone interact. energy: -0.487 local terms energy: -223.267535 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -515.400245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.400245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.400245 (E_RNA) where: Base-Base interactions energy: -335.700 where: short stacking energy: -153.582 Base-Backbone interact. energy: -1.114 local terms energy: -178.586231 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -433.024500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.024500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.024500 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.373 local terms energy: -180.324481 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -210.186610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.186610 (E_RNA) where: Base-Base interactions energy: -85.848 where: short stacking energy: -55.640 Base-Backbone interact. energy: -1.539 local terms energy: -122.799515 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: 6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -224.197243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.197243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.197243 (E_RNA) where: Base-Base interactions energy: -94.287 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.811 local terms energy: -129.099424 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -898.856235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.856235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.856235 (E_RNA) where: Base-Base interactions energy: -641.352 where: short stacking energy: -258.535 Base-Backbone interact. energy: -1.922 local terms energy: -255.582191 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -73.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -877.647745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.647745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.647745 (E_RNA) where: Base-Base interactions energy: -627.835 where: short stacking energy: -246.913 Base-Backbone interact. energy: -0.712 local terms energy: -249.101108 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -850.385195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.385195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.385195 (E_RNA) where: Base-Base interactions energy: -592.633 where: short stacking energy: -243.494 Base-Backbone interact. energy: 0.018 local terms energy: -257.770373 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -777.315692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.315692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.315692 (E_RNA) where: Base-Base interactions energy: -544.887 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.485 local terms energy: -231.943891 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -706.219911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.219911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.219911 (E_RNA) where: Base-Base interactions energy: -483.555 where: short stacking energy: -211.153 Base-Backbone interact. energy: -0.201 local terms energy: -222.463667 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -675.588810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.588810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.588810 (E_RNA) where: Base-Base interactions energy: -460.482 where: short stacking energy: -196.383 Base-Backbone interact. energy: -0.106 local terms energy: -215.000883 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -508.850498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850498 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.287 local terms energy: -200.197290 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -416.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.284228 (E_RNA) where: Base-Base interactions energy: -238.098 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.138 local terms energy: -178.048587 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -219.444069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.444069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444069 (E_RNA) where: Base-Base interactions energy: -68.254 where: short stacking energy: -55.945 Base-Backbone interact. energy: -0.615 local terms energy: -150.574926 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -235.580646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.580646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.580646 (E_RNA) where: Base-Base interactions energy: -106.079 where: short stacking energy: -74.679 Base-Backbone interact. energy: -0.552 local terms energy: -128.949359 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -895.787224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.787224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.787224 (E_RNA) where: Base-Base interactions energy: -636.427 where: short stacking energy: -259.208 Base-Backbone interact. energy: 0.190 local terms energy: -259.550162 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -865.161384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.161384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.161384 (E_RNA) where: Base-Base interactions energy: -622.372 where: short stacking energy: -251.049 Base-Backbone interact. energy: -0.432 local terms energy: -242.357126 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -855.097951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.097951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.097951 (E_RNA) where: Base-Base interactions energy: -598.256 where: short stacking energy: -262.273 Base-Backbone interact. energy: -1.433 local terms energy: -255.409583 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -765.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.776472 (E_RNA) where: Base-Base interactions energy: -511.295 where: short stacking energy: -208.416 Base-Backbone interact. energy: -0.416 local terms energy: -254.064898 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -679.975464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.975464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.975464 (E_RNA) where: Base-Base interactions energy: -459.987 where: short stacking energy: -202.841 Base-Backbone interact. energy: -1.421 local terms energy: -218.568216 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -54.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -698.042981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.042981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.042981 (E_RNA) where: Base-Base interactions energy: -464.454 where: short stacking energy: -201.599 Base-Backbone interact. energy: 0.117 local terms energy: -233.705920 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -442.643726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.643726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.643726 (E_RNA) where: Base-Base interactions energy: -252.089 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.701 local terms energy: -189.853427 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -441.904257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.904257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.904257 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.321 local terms energy: -179.841975 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -232.262282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.262282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.262282 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.624 local terms energy: -146.320935 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -239.431176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.431176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.431176 (E_RNA) where: Base-Base interactions energy: -91.374 where: short stacking energy: -51.628 Base-Backbone interact. energy: -1.464 local terms energy: -146.593492 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -883.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.729441 (E_RNA) where: Base-Base interactions energy: -620.396 where: short stacking energy: -246.175 Base-Backbone interact. energy: -1.159 local terms energy: -262.174744 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -863.109997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.109997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.109997 (E_RNA) where: Base-Base interactions energy: -606.202 where: short stacking energy: -251.986 Base-Backbone interact. energy: -1.378 local terms energy: -255.529775 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -73.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -838.310953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.310953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.310953 (E_RNA) where: Base-Base interactions energy: -588.873 where: short stacking energy: -248.889 Base-Backbone interact. energy: -0.531 local terms energy: -248.906984 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -75.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -753.568502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.568502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.568502 (E_RNA) where: Base-Base interactions energy: -524.817 where: short stacking energy: -221.334 Base-Backbone interact. energy: 1.357 local terms energy: -230.108261 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -701.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.161147 (E_RNA) where: Base-Base interactions energy: -478.859 where: short stacking energy: -207.579 Base-Backbone interact. energy: -1.001 local terms energy: -221.301034 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -63.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -717.493573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.493573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.493573 (E_RNA) where: Base-Base interactions energy: -484.286 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.179 local terms energy: -233.028425 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -56.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -479.184448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.184448 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -125.738 Base-Backbone interact. energy: -1.132 local terms energy: -182.336489 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -485.090007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090007 (E_RNA) where: Base-Base interactions energy: -303.243 where: short stacking energy: -144.778 Base-Backbone interact. energy: -1.675 local terms energy: -180.172576 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -307.447015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.447015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.447015 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -101.422 Base-Backbone interact. energy: -1.245 local terms energy: -115.770096 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -201.538912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.538912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.538912 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -54.821 Base-Backbone interact. energy: -0.173 local terms energy: -134.717524 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -874.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.502952 (E_RNA) where: Base-Base interactions energy: -616.297 where: short stacking energy: -259.461 Base-Backbone interact. energy: -1.321 local terms energy: -256.884826 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -77.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -867.237184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.237184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.237184 (E_RNA) where: Base-Base interactions energy: -610.899 where: short stacking energy: -266.067 Base-Backbone interact. energy: -1.052 local terms energy: -255.286376 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -77.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -834.597614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.597614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.597614 (E_RNA) where: Base-Base interactions energy: -574.734 where: short stacking energy: -236.573 Base-Backbone interact. energy: -0.371 local terms energy: -259.492900 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -757.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.851099 (E_RNA) where: Base-Base interactions energy: -524.001 where: short stacking energy: -217.910 Base-Backbone interact. energy: -2.487 local terms energy: -231.362189 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -739.946391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.946391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.946391 (E_RNA) where: Base-Base interactions energy: -498.292 where: short stacking energy: -219.953 Base-Backbone interact. energy: -1.732 local terms energy: -239.922297 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -53.435 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -701.923607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.923607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.923607 (E_RNA) where: Base-Base interactions energy: -475.502 where: short stacking energy: -203.926 Base-Backbone interact. energy: 2.030 local terms energy: -228.452060 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -509.243381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.243381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243381 (E_RNA) where: Base-Base interactions energy: -319.106 where: short stacking energy: -168.153 Base-Backbone interact. energy: 1.793 local terms energy: -191.930623 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -493.060054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.060054 (E_RNA) where: Base-Base interactions energy: -297.526 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.672 local terms energy: -194.862206 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -326.530957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.530957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.530957 (E_RNA) where: Base-Base interactions energy: -196.377 where: short stacking energy: -98.431 Base-Backbone interact. energy: -0.714 local terms energy: -129.440653 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -218.574072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.574072 (E_RNA) where: Base-Base interactions energy: -86.802 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.604 local terms energy: -131.167319 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -877.784245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.784245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.784245 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -257.234 Base-Backbone interact. energy: -0.323 local terms energy: -247.771493 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -75.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -862.240591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.240591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.240591 (E_RNA) where: Base-Base interactions energy: -604.366 where: short stacking energy: -259.465 Base-Backbone interact. energy: -0.905 local terms energy: -256.969904 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -81.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -828.758034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.758034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.758034 (E_RNA) where: Base-Base interactions energy: -571.453 where: short stacking energy: -239.747 Base-Backbone interact. energy: -0.419 local terms energy: -256.885786 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -772.076848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.076848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.076848 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -235.523 Base-Backbone interact. energy: -0.985 local terms energy: -216.710465 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -734.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.839453 (E_RNA) where: Base-Base interactions energy: -494.375 where: short stacking energy: -225.704 Base-Backbone interact. energy: 1.033 local terms energy: -241.497664 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -731.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.748762 (E_RNA) where: Base-Base interactions energy: -498.421 where: short stacking energy: -203.366 Base-Backbone interact. energy: -1.682 local terms energy: -231.645537 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -497.468151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.468151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.468151 (E_RNA) where: Base-Base interactions energy: -335.066 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.758 local terms energy: -161.644173 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -497.191225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191225 (E_RNA) where: Base-Base interactions energy: -301.418 where: short stacking energy: -142.902 Base-Backbone interact. energy: 0.196 local terms energy: -195.969733 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -317.217295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.217295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.217295 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.952 local terms energy: -153.528060 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -208.361825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.361825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.361825 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -68.233 Base-Backbone interact. energy: 3.443 local terms energy: -137.157576 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -875.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.456419 (E_RNA) where: Base-Base interactions energy: -621.533 where: short stacking energy: -270.121 Base-Backbone interact. energy: -0.889 local terms energy: -253.034399 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -877.950140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.950140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.950140 (E_RNA) where: Base-Base interactions energy: -615.772 where: short stacking energy: -245.342 Base-Backbone interact. energy: -1.875 local terms energy: -260.303369 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -77.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -842.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.353333 (E_RNA) where: Base-Base interactions energy: -592.070 where: short stacking energy: -242.205 Base-Backbone interact. energy: -0.696 local terms energy: -249.586988 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -773.786009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.786009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.786009 (E_RNA) where: Base-Base interactions energy: -519.414 where: short stacking energy: -223.816 Base-Backbone interact. energy: -1.051 local terms energy: -253.321348 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -721.908343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.908343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.908343 (E_RNA) where: Base-Base interactions energy: -490.989 where: short stacking energy: -193.817 Base-Backbone interact. energy: -1.621 local terms energy: -229.298084 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -675.286689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.286689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.286689 (E_RNA) where: Base-Base interactions energy: -460.151 where: short stacking energy: -184.451 Base-Backbone interact. energy: -0.447 local terms energy: -214.687904 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -526.956118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.956118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.956118 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -156.477 Base-Backbone interact. energy: -1.767 local terms energy: -200.161132 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -456.614079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.614079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.614079 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.221 local terms energy: -173.084763 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -367.080937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.080937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.080937 (E_RNA) where: Base-Base interactions energy: -216.381 where: short stacking energy: -92.459 Base-Backbone interact. energy: 0.255 local terms energy: -150.954589 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -216.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.954949 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -57.665 Base-Backbone interact. energy: -1.617 local terms energy: -122.552143 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: 16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -882.323397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.323397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.323397 (E_RNA) where: Base-Base interactions energy: -615.262 where: short stacking energy: -251.766 Base-Backbone interact. energy: -1.868 local terms energy: -265.193627 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -879.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.552006 (E_RNA) where: Base-Base interactions energy: -625.536 where: short stacking energy: -250.832 Base-Backbone interact. energy: -0.805 local terms energy: -253.211374 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -76.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -844.464997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.464997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.464997 (E_RNA) where: Base-Base interactions energy: -587.466 where: short stacking energy: -243.242 Base-Backbone interact. energy: -2.348 local terms energy: -254.650908 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -77.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -731.871235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.871235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.871235 (E_RNA) where: Base-Base interactions energy: -506.945 where: short stacking energy: -208.284 Base-Backbone interact. energy: -1.592 local terms energy: -223.334584 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -749.036919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.036919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.036919 (E_RNA) where: Base-Base interactions energy: -507.053 where: short stacking energy: -211.014 Base-Backbone interact. energy: -2.108 local terms energy: -239.876307 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -677.969737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.969737 (E_RNA) where: Base-Base interactions energy: -452.282 where: short stacking energy: -205.325 Base-Backbone interact. energy: -0.749 local terms energy: -224.938876 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -528.402495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402495 (E_RNA) where: Base-Base interactions energy: -333.197 where: short stacking energy: -146.709 Base-Backbone interact. energy: -1.538 local terms energy: -193.667630 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -35.674 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -429.385651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.385651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.385651 (E_RNA) where: Base-Base interactions energy: -247.124 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.331 local terms energy: -181.930552 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -407.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.151579 (E_RNA) where: Base-Base interactions energy: -259.074 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.238 local terms energy: -147.839382 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -198.119291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.119291 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -42.463 Base-Backbone interact. energy: -1.554 local terms energy: -143.060360 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: 3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -876.604619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.604619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.604619 (E_RNA) where: Base-Base interactions energy: -627.370 where: short stacking energy: -250.527 Base-Backbone interact. energy: -1.178 local terms energy: -248.056634 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -885.971979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.971979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.971979 (E_RNA) where: Base-Base interactions energy: -625.800 where: short stacking energy: -259.527 Base-Backbone interact. energy: -1.982 local terms energy: -258.189224 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -42.476 tors. eta vs tors. theta energy: -80.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -838.877114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.877114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.877114 (E_RNA) where: Base-Base interactions energy: -601.164 where: short stacking energy: -255.353 Base-Backbone interact. energy: 1.029 local terms energy: -238.741555 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -74.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -735.093231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.093231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.093231 (E_RNA) where: Base-Base interactions energy: -499.098 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.009 local terms energy: -235.985710 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -768.726451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.726451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.726451 (E_RNA) where: Base-Base interactions energy: -534.440 where: short stacking energy: -231.330 Base-Backbone interact. energy: -0.457 local terms energy: -233.830179 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -643.734210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.734210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.734210 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.528 local terms energy: -210.750682 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -526.368593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.368593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.368593 (E_RNA) where: Base-Base interactions energy: -338.254 where: short stacking energy: -147.631 Base-Backbone interact. energy: -1.753 local terms energy: -186.361570 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -449.892955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.892955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892955 (E_RNA) where: Base-Base interactions energy: -274.612 where: short stacking energy: -134.645 Base-Backbone interact. energy: -1.041 local terms energy: -174.239398 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -458.966857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.966857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.966857 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.670 local terms energy: -167.667969 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -217.251237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.251237 (E_RNA) where: Base-Base interactions energy: -85.517 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.741 local terms energy: -130.993288 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: 2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -889.930965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.930965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.930965 (E_RNA) where: Base-Base interactions energy: -628.317 where: short stacking energy: -246.991 Base-Backbone interact. energy: -2.734 local terms energy: -258.879209 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -867.165124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.165124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.165124 (E_RNA) where: Base-Base interactions energy: -595.250 where: short stacking energy: -256.936 Base-Backbone interact. energy: -0.131 local terms energy: -271.783400 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -82.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -850.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.258962 (E_RNA) where: Base-Base interactions energy: -585.522 where: short stacking energy: -251.848 Base-Backbone interact. energy: -1.841 local terms energy: -262.895355 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -44.339 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -748.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.766538 (E_RNA) where: Base-Base interactions energy: -512.103 where: short stacking energy: -223.046 Base-Backbone interact. energy: -1.083 local terms energy: -235.579927 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -69.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -724.533378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.533378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.533378 (E_RNA) where: Base-Base interactions energy: -490.151 where: short stacking energy: -204.257 Base-Backbone interact. energy: -1.890 local terms energy: -232.493060 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -48.800 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -61.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -645.534904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.534904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.534904 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -180.079 Base-Backbone interact. energy: -1.804 local terms energy: -207.490263 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -534.036069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036069 (E_RNA) where: Base-Base interactions energy: -350.096 where: short stacking energy: -168.706 Base-Backbone interact. energy: 0.384 local terms energy: -184.324125 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -485.061169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.061169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061169 (E_RNA) where: Base-Base interactions energy: -304.563 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.474 local terms energy: -180.024301 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -422.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.795524 (E_RNA) where: Base-Base interactions energy: -252.439 where: short stacking energy: -134.245 Base-Backbone interact. energy: 0.722 local terms energy: -171.078688 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -199.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.547298 (E_RNA) where: Base-Base interactions energy: -68.079 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.852 local terms energy: -130.615782 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -891.646627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.646627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.646627 (E_RNA) where: Base-Base interactions energy: -622.916 where: short stacking energy: -241.391 Base-Backbone interact. energy: -1.813 local terms energy: -266.916871 where: bonds (distance) C4'-P energy: -54.896 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -40.925 tors. eta vs tors. theta energy: -74.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -848.604026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.604026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.604026 (E_RNA) where: Base-Base interactions energy: -597.761 where: short stacking energy: -255.959 Base-Backbone interact. energy: -2.210 local terms energy: -248.632451 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -77.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -835.864075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.864075 (E_RNA) where: Base-Base interactions energy: -605.031 where: short stacking energy: -258.692 Base-Backbone interact. energy: -1.042 local terms energy: -229.790866 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -764.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.238813 (E_RNA) where: Base-Base interactions energy: -515.954 where: short stacking energy: -230.826 Base-Backbone interact. energy: -0.661 local terms energy: -247.624068 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -71.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -733.170199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.170199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.170199 (E_RNA) where: Base-Base interactions energy: -490.524 where: short stacking energy: -222.624 Base-Backbone interact. energy: -0.646 local terms energy: -242.000464 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -739.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.699087 (E_RNA) where: Base-Base interactions energy: -505.016 where: short stacking energy: -221.692 Base-Backbone interact. energy: -0.575 local terms energy: -234.107974 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -67.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -533.412234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.412234 (E_RNA) where: Base-Base interactions energy: -336.258 where: short stacking energy: -149.985 Base-Backbone interact. energy: -1.857 local terms energy: -195.297903 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -503.985531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.985531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.985531 (E_RNA) where: Base-Base interactions energy: -323.208 where: short stacking energy: -157.344 Base-Backbone interact. energy: 3.970 local terms energy: -184.747452 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -390.611968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.611968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.611968 (E_RNA) where: Base-Base interactions energy: -226.964 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.430 local terms energy: -163.217602 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -21.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -209.849310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.849310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.849310 (E_RNA) where: Base-Base interactions energy: -74.000 where: short stacking energy: -46.832 Base-Backbone interact. energy: -0.291 local terms energy: -135.557888 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: 9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -884.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.190905 (E_RNA) where: Base-Base interactions energy: -621.668 where: short stacking energy: -256.181 Base-Backbone interact. energy: -2.089 local terms energy: -260.434122 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -79.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -845.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.384947 (E_RNA) where: Base-Base interactions energy: -602.165 where: short stacking energy: -238.798 Base-Backbone interact. energy: -0.625 local terms energy: -242.595277 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -72.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -849.441137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.441137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.441137 (E_RNA) where: Base-Base interactions energy: -585.336 where: short stacking energy: -252.411 Base-Backbone interact. energy: -0.777 local terms energy: -263.327668 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -727.712642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.712642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.712642 (E_RNA) where: Base-Base interactions energy: -497.101 where: short stacking energy: -226.512 Base-Backbone interact. energy: -1.192 local terms energy: -229.419605 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -731.052130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.052130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.052130 (E_RNA) where: Base-Base interactions energy: -508.254 where: short stacking energy: -214.001 Base-Backbone interact. energy: -0.518 local terms energy: -222.280154 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -754.924358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.924358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.924358 (E_RNA) where: Base-Base interactions energy: -523.052 where: short stacking energy: -209.192 Base-Backbone interact. energy: 1.085 local terms energy: -232.958046 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -579.915797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915797 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.635 local terms energy: -193.302960 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -523.770667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.770667 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.512 local terms energy: -192.782419 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -357.262297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262297 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -91.029 Base-Backbone interact. energy: 0.634 local terms energy: -164.675634 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -193.034069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.034069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.034069 (E_RNA) where: Base-Base interactions energy: -60.502 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.116 local terms energy: -132.416428 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: 7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -886.184890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.184890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.184890 (E_RNA) where: Base-Base interactions energy: -627.861 where: short stacking energy: -258.392 Base-Backbone interact. energy: -1.403 local terms energy: -256.920565 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -866.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.860358 (E_RNA) where: Base-Base interactions energy: -614.355 where: short stacking energy: -245.693 Base-Backbone interact. energy: 0.408 local terms energy: -252.913080 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -864.927353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.927353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.927353 (E_RNA) where: Base-Base interactions energy: -604.403 where: short stacking energy: -261.464 Base-Backbone interact. energy: 1.246 local terms energy: -261.769958 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -740.375878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.375878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.375878 (E_RNA) where: Base-Base interactions energy: -508.457 where: short stacking energy: -221.093 Base-Backbone interact. energy: -0.060 local terms energy: -231.858615 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -46.225 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -772.136603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.136603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.136603 (E_RNA) where: Base-Base interactions energy: -523.844 where: short stacking energy: -218.688 Base-Backbone interact. energy: -1.493 local terms energy: -246.799556 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -710.050792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.050792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.050792 (E_RNA) where: Base-Base interactions energy: -487.736 where: short stacking energy: -214.003 Base-Backbone interact. energy: -2.059 local terms energy: -220.255677 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -592.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691391 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -165.744 Base-Backbone interact. energy: 5.244 local terms energy: -205.733137 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -525.094983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.094983 (E_RNA) where: Base-Base interactions energy: -332.963 where: short stacking energy: -152.878 Base-Backbone interact. energy: -1.065 local terms energy: -191.066946 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -324.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.259191 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -103.190 Base-Backbone interact. energy: 2.603 local terms energy: -151.095419 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -192.055902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055902 (E_RNA) where: Base-Base interactions energy: -67.244 where: short stacking energy: -60.102 Base-Backbone interact. energy: -1.153 local terms energy: -123.659030 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: 7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -860.971635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.971635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.971635 (E_RNA) where: Base-Base interactions energy: -613.432 where: short stacking energy: -251.111 Base-Backbone interact. energy: 0.054 local terms energy: -247.594588 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -868.015057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.015057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.015057 (E_RNA) where: Base-Base interactions energy: -609.092 where: short stacking energy: -260.331 Base-Backbone interact. energy: -1.085 local terms energy: -257.837617 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -848.154552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.154552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.154552 (E_RNA) where: Base-Base interactions energy: -599.130 where: short stacking energy: -250.203 Base-Backbone interact. energy: -2.175 local terms energy: -246.848905 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -782.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.729280 (E_RNA) where: Base-Base interactions energy: -538.039 where: short stacking energy: -222.190 Base-Backbone interact. energy: -1.350 local terms energy: -243.340530 where: bonds (distance) C4'-P energy: -46.082 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -713.903392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.903392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.903392 (E_RNA) where: Base-Base interactions energy: -482.706 where: short stacking energy: -217.349 Base-Backbone interact. energy: -0.075 local terms energy: -231.122721 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -725.694865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.694865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.694865 (E_RNA) where: Base-Base interactions energy: -504.501 where: short stacking energy: -214.565 Base-Backbone interact. energy: 2.284 local terms energy: -223.477222 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -589.978641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978641 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.927 local terms energy: -198.456806 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -509.992930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.992930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992930 (E_RNA) where: Base-Base interactions energy: -329.063 where: short stacking energy: -159.509 Base-Backbone interact. energy: 0.865 local terms energy: -181.794778 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -339.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.413182 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -107.716 Base-Backbone interact. energy: 1.492 local terms energy: -159.897062 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -14.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -196.409353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.409353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.409353 (E_RNA) where: Base-Base interactions energy: -70.161 where: short stacking energy: -57.520 Base-Backbone interact. energy: 0.566 local terms energy: -126.814307 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: 4.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -861.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.400401 (E_RNA) where: Base-Base interactions energy: -601.582 where: short stacking energy: -248.135 Base-Backbone interact. energy: -0.597 local terms energy: -259.221312 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -879.472508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.472508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.472508 (E_RNA) where: Base-Base interactions energy: -616.065 where: short stacking energy: -264.880 Base-Backbone interact. energy: 0.122 local terms energy: -263.529048 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -841.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.213271 (E_RNA) where: Base-Base interactions energy: -598.040 where: short stacking energy: -241.212 Base-Backbone interact. energy: 0.308 local terms energy: -243.481327 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -784.644611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.644611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.644611 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -232.417 Base-Backbone interact. energy: -2.259 local terms energy: -258.385767 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -731.971966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.971966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.971966 (E_RNA) where: Base-Base interactions energy: -503.368 where: short stacking energy: -220.634 Base-Backbone interact. energy: -0.821 local terms energy: -227.783087 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -701.851101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.851101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.851101 (E_RNA) where: Base-Base interactions energy: -477.949 where: short stacking energy: -215.493 Base-Backbone interact. energy: -0.820 local terms energy: -223.082751 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -598.539095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539095 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.035 local terms energy: -204.244075 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -506.870928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.870928 (E_RNA) where: Base-Base interactions energy: -315.014 where: short stacking energy: -141.501 Base-Backbone interact. energy: -2.590 local terms energy: -189.267053 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -324.103201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.103201 (E_RNA) where: Base-Base interactions energy: -170.214 where: short stacking energy: -90.097 Base-Backbone interact. energy: -0.660 local terms energy: -153.228880 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -192.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.710586 (E_RNA) where: Base-Base interactions energy: -45.248 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.252 local terms energy: -147.210478 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: 11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -863.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.221815 (E_RNA) where: Base-Base interactions energy: -613.503 where: short stacking energy: -259.268 Base-Backbone interact. energy: -0.939 local terms energy: -248.780132 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -869.103572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.103572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.103572 (E_RNA) where: Base-Base interactions energy: -609.749 where: short stacking energy: -248.905 Base-Backbone interact. energy: 0.292 local terms energy: -259.646517 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -79.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -833.440828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.440828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.440828 (E_RNA) where: Base-Base interactions energy: -579.929 where: short stacking energy: -234.421 Base-Backbone interact. energy: -0.958 local terms energy: -252.554042 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -70.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -819.027089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.027089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.027089 (E_RNA) where: Base-Base interactions energy: -572.303 where: short stacking energy: -243.962 Base-Backbone interact. energy: -1.152 local terms energy: -245.571986 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -739.112435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.112435 (E_RNA) where: Base-Base interactions energy: -490.490 where: short stacking energy: -200.488 Base-Backbone interact. energy: -0.970 local terms energy: -247.652523 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -708.411882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.411882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.411882 (E_RNA) where: Base-Base interactions energy: -476.326 where: short stacking energy: -213.105 Base-Backbone interact. energy: -0.205 local terms energy: -231.880746 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -66.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -590.285119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285119 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -163.530 Base-Backbone interact. energy: 0.212 local terms energy: -208.324122 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -488.719729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.719729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.719729 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.495 local terms energy: -191.664937 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -294.030872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030872 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -90.879 Base-Backbone interact. energy: 6.415 local terms energy: -151.011042 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -199.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.374975 (E_RNA) where: Base-Base interactions energy: -68.073 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.245 local terms energy: -131.056032 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: 14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -885.760480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.760480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.760480 (E_RNA) where: Base-Base interactions energy: -610.874 where: short stacking energy: -269.060 Base-Backbone interact. energy: -1.420 local terms energy: -273.466717 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -862.155324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.155324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.155324 (E_RNA) where: Base-Base interactions energy: -606.058 where: short stacking energy: -244.386 Base-Backbone interact. energy: -1.624 local terms energy: -254.473139 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -861.132601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.132601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.132601 (E_RNA) where: Base-Base interactions energy: -605.873 where: short stacking energy: -257.898 Base-Backbone interact. energy: -0.546 local terms energy: -254.713901 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -78.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -790.027062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.027062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.027062 (E_RNA) where: Base-Base interactions energy: -548.237 where: short stacking energy: -238.724 Base-Backbone interact. energy: 0.623 local terms energy: -242.413167 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -744.982014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.982014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.982014 (E_RNA) where: Base-Base interactions energy: -506.678 where: short stacking energy: -212.294 Base-Backbone interact. energy: -1.810 local terms energy: -236.494410 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -753.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.165103 (E_RNA) where: Base-Base interactions energy: -523.251 where: short stacking energy: -222.103 Base-Backbone interact. energy: -1.367 local terms energy: -228.547374 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -577.454422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.454422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.454422 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -165.290 Base-Backbone interact. energy: -2.303 local terms energy: -199.435429 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.952056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.952056 (E_RNA) where: Base-Base interactions energy: -329.245 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.581 local terms energy: -179.126137 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -290.714948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.714948 (E_RNA) where: Base-Base interactions energy: -156.040 where: short stacking energy: -83.880 Base-Backbone interact. energy: -0.501 local terms energy: -134.173639 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -218.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.616246 (E_RNA) where: Base-Base interactions energy: -88.773 where: short stacking energy: -70.582 Base-Backbone interact. energy: -1.126 local terms energy: -128.716744 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: 12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -884.894591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.894591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.894591 (E_RNA) where: Base-Base interactions energy: -613.447 where: short stacking energy: -253.235 Base-Backbone interact. energy: -0.979 local terms energy: -270.468362 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -41.675 tors. eta vs tors. theta energy: -83.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -854.372184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.372184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.372184 (E_RNA) where: Base-Base interactions energy: -609.430 where: short stacking energy: -259.235 Base-Backbone interact. energy: 1.166 local terms energy: -246.108530 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -849.664126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.664126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.664126 (E_RNA) where: Base-Base interactions energy: -605.128 where: short stacking energy: -247.155 Base-Backbone interact. energy: 0.454 local terms energy: -244.990382 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -783.032224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.032224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.032224 (E_RNA) where: Base-Base interactions energy: -550.340 where: short stacking energy: -237.725 Base-Backbone interact. energy: -1.035 local terms energy: -231.657027 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -68.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -770.594597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.594597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.594597 (E_RNA) where: Base-Base interactions energy: -535.582 where: short stacking energy: -225.946 Base-Backbone interact. energy: -0.109 local terms energy: -234.903787 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -69.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -747.080681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.080681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.080681 (E_RNA) where: Base-Base interactions energy: -527.465 where: short stacking energy: -220.704 Base-Backbone interact. energy: -0.259 local terms energy: -219.356953 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -631.295235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.295235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.295235 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.031 local terms energy: -189.314603 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -509.510728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.510728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510728 (E_RNA) where: Base-Base interactions energy: -330.128 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.764 local terms energy: -178.619475 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -304.654806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.654806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.654806 (E_RNA) where: Base-Base interactions energy: -153.761 where: short stacking energy: -88.906 Base-Backbone interact. energy: -1.276 local terms energy: -149.618155 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -219.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.290379 (E_RNA) where: Base-Base interactions energy: -84.017 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.284 local terms energy: -134.988803 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -895.380204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.380204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.380204 (E_RNA) where: Base-Base interactions energy: -621.522 where: short stacking energy: -268.056 Base-Backbone interact. energy: -0.175 local terms energy: -273.683086 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -45.289 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -85.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -868.894322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.894322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.894322 (E_RNA) where: Base-Base interactions energy: -614.881 where: short stacking energy: -256.233 Base-Backbone interact. energy: -2.124 local terms energy: -251.889050 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -70.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -793.094483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.094483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.094483 (E_RNA) where: Base-Base interactions energy: -545.366 where: short stacking energy: -250.257 Base-Backbone interact. energy: -1.316 local terms energy: -246.412936 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -841.625863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.625863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.625863 (E_RNA) where: Base-Base interactions energy: -587.819 where: short stacking energy: -246.693 Base-Backbone interact. energy: 3.653 local terms energy: -257.459655 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -780.923580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.923580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.923580 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -234.414 Base-Backbone interact. energy: -0.615 local terms energy: -236.812157 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -740.965072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.965072 (E_RNA) where: Base-Base interactions energy: -516.219 where: short stacking energy: -217.257 Base-Backbone interact. energy: -0.827 local terms energy: -223.919239 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -615.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.503516 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -179.206 Base-Backbone interact. energy: -0.641 local terms energy: -198.223327 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -512.130906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.130906 (E_RNA) where: Base-Base interactions energy: -319.607 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.506 local terms energy: -192.018214 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -284.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960969 (E_RNA) where: Base-Base interactions energy: -134.506 where: short stacking energy: -79.943 Base-Backbone interact. energy: 0.834 local terms energy: -151.288827 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -192.074634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.074634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.074634 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -59.241 Base-Backbone interact. energy: 0.227 local terms energy: -123.316950 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -883.051245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.051245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.051245 (E_RNA) where: Base-Base interactions energy: -617.643 where: short stacking energy: -264.541 Base-Backbone interact. energy: -0.633 local terms energy: -264.775828 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -81.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -869.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.258813 (E_RNA) where: Base-Base interactions energy: -609.802 where: short stacking energy: -260.435 Base-Backbone interact. energy: -0.078 local terms energy: -259.379251 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -780.835778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.835778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.835778 (E_RNA) where: Base-Base interactions energy: -520.793 where: short stacking energy: -235.413 Base-Backbone interact. energy: 0.270 local terms energy: -260.312360 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -830.536763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.536763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.536763 (E_RNA) where: Base-Base interactions energy: -584.774 where: short stacking energy: -238.321 Base-Backbone interact. energy: 3.510 local terms energy: -249.272273 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -776.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.494859 (E_RNA) where: Base-Base interactions energy: -534.249 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.837 local terms energy: -241.408916 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -758.963076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.963076 (E_RNA) where: Base-Base interactions energy: -525.300 where: short stacking energy: -210.624 Base-Backbone interact. energy: -0.511 local terms energy: -233.152059 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -64.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -614.549700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.549700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.549700 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -185.344 Base-Backbone interact. energy: -0.235 local terms energy: -204.647921 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -447.314296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.314296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.314296 (E_RNA) where: Base-Base interactions energy: -280.208 where: short stacking energy: -142.465 Base-Backbone interact. energy: 0.653 local terms energy: -167.759992 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -287.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519284 (E_RNA) where: Base-Base interactions energy: -163.743 where: short stacking energy: -101.597 Base-Backbone interact. energy: -0.570 local terms energy: -123.205729 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -196.651985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.651985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.651985 (E_RNA) where: Base-Base interactions energy: -63.513 where: short stacking energy: -61.568 Base-Backbone interact. energy: 0.690 local terms energy: -133.829494 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -879.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.144291 (E_RNA) where: Base-Base interactions energy: -618.663 where: short stacking energy: -254.769 Base-Backbone interact. energy: -0.750 local terms energy: -259.731341 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -53.631 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -862.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.580791 (E_RNA) where: Base-Base interactions energy: -595.595 where: short stacking energy: -250.259 Base-Backbone interact. energy: -1.675 local terms energy: -265.310316 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -46.422 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -79.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -858.259247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.259247 (E_RNA) where: Base-Base interactions energy: -607.896 where: short stacking energy: -244.029 Base-Backbone interact. energy: 2.749 local terms energy: -253.112124 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -73.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -757.699060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.699060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.699060 (E_RNA) where: Base-Base interactions energy: -510.048 where: short stacking energy: -222.616 Base-Backbone interact. energy: -1.455 local terms energy: -246.196005 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -767.164905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.164905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.164905 (E_RNA) where: Base-Base interactions energy: -525.435 where: short stacking energy: -214.747 Base-Backbone interact. energy: -0.499 local terms energy: -241.230961 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -64.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -766.033909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.033909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.033909 (E_RNA) where: Base-Base interactions energy: -539.084 where: short stacking energy: -230.066 Base-Backbone interact. energy: -0.378 local terms energy: -226.571592 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -621.871881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.871881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871881 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -187.054 Base-Backbone interact. energy: -2.051 local terms energy: -202.904925 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -435.476832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.476832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476832 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -117.919 Base-Backbone interact. energy: 0.182 local terms energy: -184.059818 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -297.152558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.152558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.152558 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -83.749 Base-Backbone interact. energy: -1.217 local terms energy: -146.736535 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -194.363855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.363855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.363855 (E_RNA) where: Base-Base interactions energy: -69.725 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.905 local terms energy: -123.734344 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: 2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -875.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.887698 (E_RNA) where: Base-Base interactions energy: -622.939 where: short stacking energy: -261.625 Base-Backbone interact. energy: 2.174 local terms energy: -255.123417 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -69.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -856.598229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.598229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.598229 (E_RNA) where: Base-Base interactions energy: -602.813 where: short stacking energy: -248.982 Base-Backbone interact. energy: 1.717 local terms energy: -255.501771 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -75.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -843.255317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.255317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.255317 (E_RNA) where: Base-Base interactions energy: -580.006 where: short stacking energy: -240.893 Base-Backbone interact. energy: -0.279 local terms energy: -262.970680 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -767.090079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.090079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.090079 (E_RNA) where: Base-Base interactions energy: -522.401 where: short stacking energy: -213.083 Base-Backbone interact. energy: 1.557 local terms energy: -246.246795 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -52.199 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -752.976659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.976659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.976659 (E_RNA) where: Base-Base interactions energy: -510.576 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.191 local terms energy: -242.209782 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -72.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -721.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.903759 (E_RNA) where: Base-Base interactions energy: -497.791 where: short stacking energy: -206.445 Base-Backbone interact. energy: 2.114 local terms energy: -226.226934 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -59.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -656.658373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.658373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.658373 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -176.918 Base-Backbone interact. energy: -0.599 local terms energy: -211.976412 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -462.800711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.800711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.800711 (E_RNA) where: Base-Base interactions energy: -279.389 where: short stacking energy: -134.867 Base-Backbone interact. energy: -1.338 local terms energy: -182.073721 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -283.522295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.522295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.522295 (E_RNA) where: Base-Base interactions energy: -144.707 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.661 local terms energy: -138.154437 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -193.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.453483 (E_RNA) where: Base-Base interactions energy: -56.257 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.279 local terms energy: -136.917846 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -873.260608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.260608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.260608 (E_RNA) where: Base-Base interactions energy: -619.971 where: short stacking energy: -251.583 Base-Backbone interact. energy: -0.624 local terms energy: -252.665905 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -858.406324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.406324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.406324 (E_RNA) where: Base-Base interactions energy: -607.956 where: short stacking energy: -255.269 Base-Backbone interact. energy: 4.208 local terms energy: -254.658613 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -829.908921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.908921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.908921 (E_RNA) where: Base-Base interactions energy: -588.049 where: short stacking energy: -230.882 Base-Backbone interact. energy: -1.067 local terms energy: -240.793591 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -752.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.573854 (E_RNA) where: Base-Base interactions energy: -507.943 where: short stacking energy: -216.649 Base-Backbone interact. energy: -1.669 local terms energy: -242.961526 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -766.797430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.797430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.797430 (E_RNA) where: Base-Base interactions energy: -519.101 where: short stacking energy: -220.094 Base-Backbone interact. energy: -0.058 local terms energy: -247.639030 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -702.378454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.378454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.378454 (E_RNA) where: Base-Base interactions energy: -498.599 where: short stacking energy: -208.183 Base-Backbone interact. energy: -0.435 local terms energy: -203.343896 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -664.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.132296 (E_RNA) where: Base-Base interactions energy: -466.719 where: short stacking energy: -195.573 Base-Backbone interact. energy: -1.112 local terms energy: -196.301376 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -54.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -481.564641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.564641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.564641 (E_RNA) where: Base-Base interactions energy: -298.606 where: short stacking energy: -132.925 Base-Backbone interact. energy: -1.706 local terms energy: -181.252739 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -220.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.137644 (E_RNA) where: Base-Base interactions energy: -65.987 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.651 local terms energy: -153.499279 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -280.162230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.162230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.162230 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -67.431 Base-Backbone interact. energy: 0.124 local terms energy: -147.748017 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -881.619081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.619081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.619081 (E_RNA) where: Base-Base interactions energy: -611.666 where: short stacking energy: -239.910 Base-Backbone interact. energy: -0.818 local terms energy: -269.134605 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -73.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -867.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.906875 (E_RNA) where: Base-Base interactions energy: -594.700 where: short stacking energy: -250.961 Base-Backbone interact. energy: 4.694 local terms energy: -277.900225 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -81.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -842.207162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.207162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.207162 (E_RNA) where: Base-Base interactions energy: -585.516 where: short stacking energy: -248.327 Base-Backbone interact. energy: -1.760 local terms energy: -254.931240 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -79.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -758.938612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.938612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938612 (E_RNA) where: Base-Base interactions energy: -527.391 where: short stacking energy: -231.119 Base-Backbone interact. energy: -0.836 local terms energy: -230.712129 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -746.891877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.891877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.891877 (E_RNA) where: Base-Base interactions energy: -518.453 where: short stacking energy: -224.490 Base-Backbone interact. energy: -0.062 local terms energy: -228.376060 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -691.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567301 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.677 local terms energy: -220.003753 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -683.985676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.985676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.985676 (E_RNA) where: Base-Base interactions energy: -479.199 where: short stacking energy: -199.765 Base-Backbone interact. energy: -2.226 local terms energy: -202.560717 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -60.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -436.301393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.301393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.301393 (E_RNA) where: Base-Base interactions energy: -274.962 where: short stacking energy: -135.218 Base-Backbone interact. energy: -2.455 local terms energy: -158.884652 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -217.464320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.464320 (E_RNA) where: Base-Base interactions energy: -78.163 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.376 local terms energy: -138.925623 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -327.734794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.734794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.734794 (E_RNA) where: Base-Base interactions energy: -178.695 where: short stacking energy: -93.583 Base-Backbone interact. energy: -1.460 local terms energy: -147.580597 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -879.326802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.326802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326802 (E_RNA) where: Base-Base interactions energy: -614.296 where: short stacking energy: -266.808 Base-Backbone interact. energy: 0.452 local terms energy: -265.483084 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -865.796764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.796764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.796764 (E_RNA) where: Base-Base interactions energy: -614.177 where: short stacking energy: -252.455 Base-Backbone interact. energy: -0.863 local terms energy: -250.757717 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -852.350419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.350419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.350419 (E_RNA) where: Base-Base interactions energy: -595.834 where: short stacking energy: -257.723 Base-Backbone interact. energy: 0.091 local terms energy: -256.608160 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -81.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -751.081375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.081375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.081375 (E_RNA) where: Base-Base interactions energy: -524.032 where: short stacking energy: -222.656 Base-Backbone interact. energy: 0.168 local terms energy: -227.217617 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -757.828093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.828093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.828093 (E_RNA) where: Base-Base interactions energy: -519.157 where: short stacking energy: -211.032 Base-Backbone interact. energy: -1.774 local terms energy: -236.897418 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -718.932357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.932357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.932357 (E_RNA) where: Base-Base interactions energy: -496.298 where: short stacking energy: -214.442 Base-Backbone interact. energy: -0.245 local terms energy: -222.389109 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -69.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -660.171108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.171108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.171108 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -182.704 Base-Backbone interact. energy: -0.779 local terms energy: -225.730982 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -453.812462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.812462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.812462 (E_RNA) where: Base-Base interactions energy: -279.829 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.170 local terms energy: -173.813280 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -277.036697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036697 (E_RNA) where: Base-Base interactions energy: -119.655 where: short stacking energy: -73.735 Base-Backbone interact. energy: 1.950 local terms energy: -159.332128 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -208.761503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.761503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.761503 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.053 local terms energy: -143.762622 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -872.226233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.226233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.226233 (E_RNA) where: Base-Base interactions energy: -604.478 where: short stacking energy: -251.878 Base-Backbone interact. energy: 0.387 local terms energy: -268.134618 where: bonds (distance) C4'-P energy: -54.419 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -876.036469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.036469 (E_RNA) where: Base-Base interactions energy: -630.203 where: short stacking energy: -241.309 Base-Backbone interact. energy: -2.003 local terms energy: -243.830735 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -849.344697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.344697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.344697 (E_RNA) where: Base-Base interactions energy: -597.344 where: short stacking energy: -247.662 Base-Backbone interact. energy: -0.619 local terms energy: -251.380826 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -763.884871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.884871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.884871 (E_RNA) where: Base-Base interactions energy: -534.349 where: short stacking energy: -232.046 Base-Backbone interact. energy: -1.257 local terms energy: -228.279246 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -759.806790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.806790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.806790 (E_RNA) where: Base-Base interactions energy: -531.406 where: short stacking energy: -225.813 Base-Backbone interact. energy: -0.141 local terms energy: -228.259572 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -713.265984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.265984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.265984 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -214.769 Base-Backbone interact. energy: -0.514 local terms energy: -232.147045 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -63.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -674.459869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.459869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.459869 (E_RNA) where: Base-Base interactions energy: -445.788 where: short stacking energy: -183.199 Base-Backbone interact. energy: 0.173 local terms energy: -228.845542 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -428.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.672381 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -135.740 Base-Backbone interact. energy: -3.698 local terms energy: -170.228850 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -296.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.428570 (E_RNA) where: Base-Base interactions energy: -145.983 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.549 local terms energy: -149.895921 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -198.863767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.863767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.863767 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -45.151 Base-Backbone interact. energy: 0.739 local terms energy: -144.117575 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -875.585511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.585511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.585511 (E_RNA) where: Base-Base interactions energy: -619.503 where: short stacking energy: -246.190 Base-Backbone interact. energy: -1.159 local terms energy: -254.924022 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -872.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.197639 (E_RNA) where: Base-Base interactions energy: -614.752 where: short stacking energy: -265.793 Base-Backbone interact. energy: 0.990 local terms energy: -258.436061 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -857.586635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.586635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.586635 (E_RNA) where: Base-Base interactions energy: -585.370 where: short stacking energy: -247.280 Base-Backbone interact. energy: -3.106 local terms energy: -269.110634 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -762.865988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.865988 (E_RNA) where: Base-Base interactions energy: -543.833 where: short stacking energy: -222.355 Base-Backbone interact. energy: -0.369 local terms energy: -218.664330 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -774.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.975617 (E_RNA) where: Base-Base interactions energy: -545.881 where: short stacking energy: -221.394 Base-Backbone interact. energy: 0.499 local terms energy: -229.593574 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -727.482107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.482107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.482107 (E_RNA) where: Base-Base interactions energy: -502.879 where: short stacking energy: -214.552 Base-Backbone interact. energy: -0.721 local terms energy: -223.882119 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -686.417769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.417769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.417769 (E_RNA) where: Base-Base interactions energy: -474.718 where: short stacking energy: -199.350 Base-Backbone interact. energy: -0.380 local terms energy: -211.319023 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -421.847792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.847792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.847792 (E_RNA) where: Base-Base interactions energy: -239.405 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.060 local terms energy: -182.383018 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -303.487585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487585 (E_RNA) where: Base-Base interactions energy: -159.479 where: short stacking energy: -76.363 Base-Backbone interact. energy: 0.355 local terms energy: -144.362755 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -192.786521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.786521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.786521 (E_RNA) where: Base-Base interactions energy: -70.693 where: short stacking energy: -56.998 Base-Backbone interact. energy: -0.519 local terms energy: -121.574600 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: 4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -883.827057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.827057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.827057 (E_RNA) where: Base-Base interactions energy: -617.833 where: short stacking energy: -243.937 Base-Backbone interact. energy: -2.830 local terms energy: -263.163802 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -76.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -860.379760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.379760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.379760 (E_RNA) where: Base-Base interactions energy: -603.179 where: short stacking energy: -253.755 Base-Backbone interact. energy: -0.576 local terms energy: -256.623788 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -850.275299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.275299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.275299 (E_RNA) where: Base-Base interactions energy: -598.026 where: short stacking energy: -254.733 Base-Backbone interact. energy: -0.517 local terms energy: -251.732527 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -807.050774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.050774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.050774 (E_RNA) where: Base-Base interactions energy: -554.243 where: short stacking energy: -239.340 Base-Backbone interact. energy: -2.660 local terms energy: -250.147701 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -58.123 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -72.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -757.316706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.316706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.316706 (E_RNA) where: Base-Base interactions energy: -520.564 where: short stacking energy: -212.953 Base-Backbone interact. energy: -0.910 local terms energy: -235.842658 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -727.384546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.384546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.384546 (E_RNA) where: Base-Base interactions energy: -518.166 where: short stacking energy: -214.042 Base-Backbone interact. energy: -0.611 local terms energy: -208.608253 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -59.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -678.638780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.638780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.638780 (E_RNA) where: Base-Base interactions energy: -461.649 where: short stacking energy: -187.560 Base-Backbone interact. energy: -0.538 local terms energy: -216.451706 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -403.307452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.307452 (E_RNA) where: Base-Base interactions energy: -234.385 where: short stacking energy: -112.717 Base-Backbone interact. energy: 1.308 local terms energy: -170.230845 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -299.451560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.451560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.451560 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -88.069 Base-Backbone interact. energy: 0.978 local terms energy: -156.002765 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -191.005070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.005070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.005070 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.950 local terms energy: -135.645067 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: 2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -870.013335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.013335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.013335 (E_RNA) where: Base-Base interactions energy: -616.240 where: short stacking energy: -256.249 Base-Backbone interact. energy: -1.760 local terms energy: -252.014004 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -71.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -858.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.356899 (E_RNA) where: Base-Base interactions energy: -611.030 where: short stacking energy: -250.665 Base-Backbone interact. energy: -0.346 local terms energy: -246.979975 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -841.691761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.691761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.691761 (E_RNA) where: Base-Base interactions energy: -596.011 where: short stacking energy: -254.363 Base-Backbone interact. energy: -1.009 local terms energy: -244.671739 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -785.005869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.005869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.005869 (E_RNA) where: Base-Base interactions energy: -552.968 where: short stacking energy: -219.459 Base-Backbone interact. energy: -1.582 local terms energy: -230.456010 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -758.664157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.664157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.664157 (E_RNA) where: Base-Base interactions energy: -533.029 where: short stacking energy: -221.255 Base-Backbone interact. energy: 0.400 local terms energy: -226.035372 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -758.170232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.170232 (E_RNA) where: Base-Base interactions energy: -535.950 where: short stacking energy: -223.678 Base-Backbone interact. energy: -0.997 local terms energy: -221.223596 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -49.463 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -667.949178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.949178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.949178 (E_RNA) where: Base-Base interactions energy: -456.365 where: short stacking energy: -193.669 Base-Backbone interact. energy: -0.112 local terms energy: -211.472553 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -56.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -407.981340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.981340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981340 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -117.074 Base-Backbone interact. energy: -1.314 local terms energy: -174.885065 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -323.407859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.407859 (E_RNA) where: Base-Base interactions energy: -174.110 where: short stacking energy: -108.025 Base-Backbone interact. energy: 0.590 local terms energy: -149.887919 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -202.068557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.068557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.068557 (E_RNA) where: Base-Base interactions energy: -64.620 where: short stacking energy: -57.456 Base-Backbone interact. energy: 1.482 local terms energy: -138.929672 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -871.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.796483 (E_RNA) where: Base-Base interactions energy: -616.080 where: short stacking energy: -255.978 Base-Backbone interact. energy: 0.854 local terms energy: -256.570713 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -80.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -854.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.389054 (E_RNA) where: Base-Base interactions energy: -606.110 where: short stacking energy: -251.967 Base-Backbone interact. energy: -0.228 local terms energy: -248.051678 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -865.654810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.654810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.654810 (E_RNA) where: Base-Base interactions energy: -613.655 where: short stacking energy: -268.243 Base-Backbone interact. energy: -0.222 local terms energy: -251.778303 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -793.740433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.740433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.740433 (E_RNA) where: Base-Base interactions energy: -560.721 where: short stacking energy: -225.164 Base-Backbone interact. energy: -0.342 local terms energy: -232.677713 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -69.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -751.273728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.273728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.273728 (E_RNA) where: Base-Base interactions energy: -520.716 where: short stacking energy: -224.964 Base-Backbone interact. energy: -1.379 local terms energy: -229.179022 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -71.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -767.285385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.285385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.285385 (E_RNA) where: Base-Base interactions energy: -545.358 where: short stacking energy: -223.802 Base-Backbone interact. energy: -0.301 local terms energy: -221.625998 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -665.836138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.836138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.836138 (E_RNA) where: Base-Base interactions energy: -446.322 where: short stacking energy: -184.761 Base-Backbone interact. energy: -1.719 local terms energy: -217.794927 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -396.084832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084832 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -112.507 Base-Backbone interact. energy: -1.764 local terms energy: -167.028724 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -293.338995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.338995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.338995 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -86.809 Base-Backbone interact. energy: 2.728 local terms energy: -142.008648 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -191.178497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.178497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.178497 (E_RNA) where: Base-Base interactions energy: -62.160 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.616 local terms energy: -128.402569 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -889.318585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.318585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.318585 (E_RNA) where: Base-Base interactions energy: -624.617 where: short stacking energy: -258.239 Base-Backbone interact. energy: -0.136 local terms energy: -264.566337 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -872.425265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.425265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.425265 (E_RNA) where: Base-Base interactions energy: -597.763 where: short stacking energy: -242.238 Base-Backbone interact. energy: -1.252 local terms energy: -273.410582 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -825.873724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.873724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.873724 (E_RNA) where: Base-Base interactions energy: -582.180 where: short stacking energy: -245.298 Base-Backbone interact. energy: -0.835 local terms energy: -242.859039 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -70.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -845.068540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.068540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.068540 (E_RNA) where: Base-Base interactions energy: -594.196 where: short stacking energy: -259.356 Base-Backbone interact. energy: -1.629 local terms energy: -249.243576 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -81.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -793.076718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.076718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.076718 (E_RNA) where: Base-Base interactions energy: -553.681 where: short stacking energy: -227.547 Base-Backbone interact. energy: -0.200 local terms energy: -239.196265 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -745.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.375376 (E_RNA) where: Base-Base interactions energy: -513.570 where: short stacking energy: -201.202 Base-Backbone interact. energy: -2.439 local terms energy: -229.366061 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -644.331633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.331633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.331633 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -185.438 Base-Backbone interact. energy: 0.079 local terms energy: -206.236965 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -417.540593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.540593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.540593 (E_RNA) where: Base-Base interactions energy: -232.916 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.933 local terms energy: -183.691326 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -304.932326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.932326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.932326 (E_RNA) where: Base-Base interactions energy: -147.498 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.779 local terms energy: -156.655527 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -197.903782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.903782 (E_RNA) where: Base-Base interactions energy: -74.755 where: short stacking energy: -61.472 Base-Backbone interact. energy: 3.239 local terms energy: -126.387439 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -898.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.227819 (E_RNA) where: Base-Base interactions energy: -643.210 where: short stacking energy: -254.617 Base-Backbone interact. energy: -0.009 local terms energy: -255.009311 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -874.318983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.318983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.318983 (E_RNA) where: Base-Base interactions energy: -618.521 where: short stacking energy: -261.002 Base-Backbone interact. energy: -0.815 local terms energy: -254.982813 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -838.280949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.280949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.280949 (E_RNA) where: Base-Base interactions energy: -586.724 where: short stacking energy: -234.992 Base-Backbone interact. energy: 0.296 local terms energy: -251.852926 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -73.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -845.597087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.597087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.597087 (E_RNA) where: Base-Base interactions energy: -589.809 where: short stacking energy: -254.840 Base-Backbone interact. energy: -0.680 local terms energy: -255.107916 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -81.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -791.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.377653 (E_RNA) where: Base-Base interactions energy: -554.710 where: short stacking energy: -227.670 Base-Backbone interact. energy: -0.378 local terms energy: -236.289657 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -739.984125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.984125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.984125 (E_RNA) where: Base-Base interactions energy: -511.023 where: short stacking energy: -223.891 Base-Backbone interact. energy: -0.216 local terms energy: -228.745192 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -636.501182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.501182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.501182 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -195.255 Base-Backbone interact. energy: -1.015 local terms energy: -198.725457 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -301.470923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.470923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.470923 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.597 local terms energy: -131.219001 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -394.718758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.718758 (E_RNA) where: Base-Base interactions energy: -210.562 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.434 local terms energy: -183.723187 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -189.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.707559 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -65.938 Base-Backbone interact. energy: -1.111 local terms energy: -122.533788 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: 6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -884.705015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.705015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.705015 (E_RNA) where: Base-Base interactions energy: -616.837 where: short stacking energy: -252.377 Base-Backbone interact. energy: -0.970 local terms energy: -266.897172 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -76.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -873.228030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.228030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.228030 (E_RNA) where: Base-Base interactions energy: -607.398 where: short stacking energy: -254.472 Base-Backbone interact. energy: -1.428 local terms energy: -264.401639 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -850.978462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.978462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.978462 (E_RNA) where: Base-Base interactions energy: -606.298 where: short stacking energy: -245.642 Base-Backbone interact. energy: -2.222 local terms energy: -242.458617 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -850.087928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.087928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.087928 (E_RNA) where: Base-Base interactions energy: -577.000 where: short stacking energy: -251.433 Base-Backbone interact. energy: -0.794 local terms energy: -272.294127 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -788.619914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.619914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.619914 (E_RNA) where: Base-Base interactions energy: -547.605 where: short stacking energy: -237.962 Base-Backbone interact. energy: -0.913 local terms energy: -240.102608 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -746.299115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.299115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.299115 (E_RNA) where: Base-Base interactions energy: -521.511 where: short stacking energy: -220.378 Base-Backbone interact. energy: -1.027 local terms energy: -223.761342 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -72.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -655.292321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.292321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.292321 (E_RNA) where: Base-Base interactions energy: -454.143 where: short stacking energy: -194.205 Base-Backbone interact. energy: 0.308 local terms energy: -201.456792 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -330.055189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.055189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.055189 (E_RNA) where: Base-Base interactions energy: -185.620 where: short stacking energy: -102.996 Base-Backbone interact. energy: 1.679 local terms energy: -146.113348 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -383.743307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.743307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743307 (E_RNA) where: Base-Base interactions energy: -225.085 where: short stacking energy: -114.571 Base-Backbone interact. energy: 2.523 local terms energy: -161.180909 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -201.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.704938 (E_RNA) where: Base-Base interactions energy: -59.426 where: short stacking energy: -58.850 Base-Backbone interact. energy: -0.386 local terms energy: -141.892483 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -901.258036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.258036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.258036 (E_RNA) where: Base-Base interactions energy: -636.048 where: short stacking energy: -254.075 Base-Backbone interact. energy: -0.076 local terms energy: -265.134170 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -77.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -870.182862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.182862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.182862 (E_RNA) where: Base-Base interactions energy: -602.360 where: short stacking energy: -255.317 Base-Backbone interact. energy: 0.999 local terms energy: -268.821452 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -78.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -843.625724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.625724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.625724 (E_RNA) where: Base-Base interactions energy: -589.824 where: short stacking energy: -242.665 Base-Backbone interact. energy: 1.271 local terms energy: -255.072345 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -858.207881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.207881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.207881 (E_RNA) where: Base-Base interactions energy: -592.663 where: short stacking energy: -263.005 Base-Backbone interact. energy: -2.582 local terms energy: -262.962724 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -763.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.752721 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -217.506 Base-Backbone interact. energy: -0.662 local terms energy: -234.108045 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -750.615434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.615434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.615434 (E_RNA) where: Base-Base interactions energy: -519.789 where: short stacking energy: -214.295 Base-Backbone interact. energy: -3.995 local terms energy: -226.832036 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -662.560898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.560898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.560898 (E_RNA) where: Base-Base interactions energy: -448.515 where: short stacking energy: -190.091 Base-Backbone interact. energy: -0.610 local terms energy: -213.435509 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -400.120907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.120907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.120907 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -111.943 Base-Backbone interact. energy: -1.018 local terms energy: -171.658396 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -312.833576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833576 (E_RNA) where: Base-Base interactions energy: -157.455 where: short stacking energy: -91.844 Base-Backbone interact. energy: 1.020 local terms energy: -156.399324 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -201.823123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.823123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823123 (E_RNA) where: Base-Base interactions energy: -73.371 where: short stacking energy: -42.436 Base-Backbone interact. energy: -2.122 local terms energy: -126.330652 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: 15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -895.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.551604 (E_RNA) where: Base-Base interactions energy: -635.397 where: short stacking energy: -259.544 Base-Backbone interact. energy: -2.190 local terms energy: -257.964747 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -78.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -869.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.159514 (E_RNA) where: Base-Base interactions energy: -604.802 where: short stacking energy: -252.307 Base-Backbone interact. energy: -0.346 local terms energy: -264.010601 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -838.090318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.090318 (E_RNA) where: Base-Base interactions energy: -578.507 where: short stacking energy: -243.356 Base-Backbone interact. energy: -0.401 local terms energy: -259.182890 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -851.967640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.967640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.967640 (E_RNA) where: Base-Base interactions energy: -589.601 where: short stacking energy: -264.957 Base-Backbone interact. energy: -1.298 local terms energy: -261.068186 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -83.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -782.579101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.579101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.579101 (E_RNA) where: Base-Base interactions energy: -553.760 where: short stacking energy: -240.771 Base-Backbone interact. energy: -1.625 local terms energy: -227.194535 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -764.036643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.036643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.036643 (E_RNA) where: Base-Base interactions energy: -539.924 where: short stacking energy: -233.957 Base-Backbone interact. energy: 0.788 local terms energy: -224.900980 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -67.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -671.213489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.213489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.213489 (E_RNA) where: Base-Base interactions energy: -460.605 where: short stacking energy: -202.402 Base-Backbone interact. energy: -0.456 local terms energy: -210.152661 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -385.812801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.812801 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.520 local terms energy: -165.151543 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -331.776096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.776096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.776096 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -106.400 Base-Backbone interact. energy: -1.123 local terms energy: -142.754912 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -229.873287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873287 (E_RNA) where: Base-Base interactions energy: -93.783 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.306 local terms energy: -135.785017 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -893.228412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.228412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.228412 (E_RNA) where: Base-Base interactions energy: -631.475 where: short stacking energy: -251.376 Base-Backbone interact. energy: 0.126 local terms energy: -261.879208 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -848.807997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.807997 (E_RNA) where: Base-Base interactions energy: -600.505 where: short stacking energy: -246.774 Base-Backbone interact. energy: -0.608 local terms energy: -247.695680 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -876.663926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.663926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.663926 (E_RNA) where: Base-Base interactions energy: -621.142 where: short stacking energy: -257.277 Base-Backbone interact. energy: 0.522 local terms energy: -256.043667 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -792.853311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.853311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.853311 (E_RNA) where: Base-Base interactions energy: -573.572 where: short stacking energy: -252.131 Base-Backbone interact. energy: -0.737 local terms energy: -218.544087 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -822.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.314268 (E_RNA) where: Base-Base interactions energy: -579.035 where: short stacking energy: -236.824 Base-Backbone interact. energy: -0.123 local terms energy: -243.155608 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -78.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -775.683972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.683972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.683972 (E_RNA) where: Base-Base interactions energy: -547.895 where: short stacking energy: -221.420 Base-Backbone interact. energy: 1.146 local terms energy: -228.934759 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -39.753 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -661.322074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.322074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.322074 (E_RNA) where: Base-Base interactions energy: -458.750 where: short stacking energy: -191.560 Base-Backbone interact. energy: -0.556 local terms energy: -202.015424 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -397.745815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.745815 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -105.092 Base-Backbone interact. energy: -1.300 local terms energy: -162.213374 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -298.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.733944 (E_RNA) where: Base-Base interactions energy: -161.699 where: short stacking energy: -105.027 Base-Backbone interact. energy: 0.169 local terms energy: -137.203882 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -193.410104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.410104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.410104 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -62.909 Base-Backbone interact. energy: -2.314 local terms energy: -121.661306 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: 6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -900.314635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.314635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.314635 (E_RNA) where: Base-Base interactions energy: -633.879 where: short stacking energy: -262.860 Base-Backbone interact. energy: 0.456 local terms energy: -266.891749 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -840.641353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.641353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.641353 (E_RNA) where: Base-Base interactions energy: -587.462 where: short stacking energy: -240.471 Base-Backbone interact. energy: -1.565 local terms energy: -251.614104 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -73.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -851.424783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.424783 (E_RNA) where: Base-Base interactions energy: -593.276 where: short stacking energy: -260.879 Base-Backbone interact. energy: -1.512 local terms energy: -256.637130 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -74.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -803.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.533683 (E_RNA) where: Base-Base interactions energy: -562.776 where: short stacking energy: -247.073 Base-Backbone interact. energy: -0.099 local terms energy: -240.657828 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -819.250760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.250760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.250760 (E_RNA) where: Base-Base interactions energy: -584.498 where: short stacking energy: -244.410 Base-Backbone interact. energy: -0.848 local terms energy: -233.904375 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -76.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -772.335964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.335964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.335964 (E_RNA) where: Base-Base interactions energy: -543.074 where: short stacking energy: -217.736 Base-Backbone interact. energy: -0.267 local terms energy: -228.995009 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -64.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -652.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.526311 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -194.009 Base-Backbone interact. energy: -0.911 local terms energy: -211.038936 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -421.866102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.866102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.866102 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -123.561 Base-Backbone interact. energy: -0.518 local terms energy: -168.233450 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -346.747327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.747327 (E_RNA) where: Base-Base interactions energy: -203.183 where: short stacking energy: -106.579 Base-Backbone interact. energy: 0.710 local terms energy: -144.273977 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -198.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.353994 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.537 local terms energy: -134.786358 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -895.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.437336 (E_RNA) where: Base-Base interactions energy: -619.233 where: short stacking energy: -261.097 Base-Backbone interact. energy: -1.451 local terms energy: -274.753677 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -858.072596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.072596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.072596 (E_RNA) where: Base-Base interactions energy: -612.100 where: short stacking energy: -255.764 Base-Backbone interact. energy: -1.086 local terms energy: -244.887240 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -828.089659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.089659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.089659 (E_RNA) where: Base-Base interactions energy: -582.111 where: short stacking energy: -243.927 Base-Backbone interact. energy: -0.445 local terms energy: -245.533467 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -71.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -817.059498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.059498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.059498 (E_RNA) where: Base-Base interactions energy: -578.089 where: short stacking energy: -247.427 Base-Backbone interact. energy: -1.852 local terms energy: -237.117928 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -77.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -789.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.081069 (E_RNA) where: Base-Base interactions energy: -546.640 where: short stacking energy: -224.975 Base-Backbone interact. energy: -0.593 local terms energy: -241.848283 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -738.546218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.546218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.546218 (E_RNA) where: Base-Base interactions energy: -529.507 where: short stacking energy: -207.544 Base-Backbone interact. energy: -0.717 local terms energy: -208.321915 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -58.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -674.580128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.580128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.580128 (E_RNA) where: Base-Base interactions energy: -459.770 where: short stacking energy: -196.345 Base-Backbone interact. energy: -1.097 local terms energy: -213.713148 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -60.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -415.531380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.531380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.531380 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -128.228 Base-Backbone interact. energy: -1.282 local terms energy: -159.849768 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -364.161352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.161352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.161352 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.442 local terms energy: -153.820213 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -188.232812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.232812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232812 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -59.979 Base-Backbone interact. energy: 0.292 local terms energy: -113.786009 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: 7.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -896.719108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.719108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.719108 (E_RNA) where: Base-Base interactions energy: -634.482 where: short stacking energy: -251.953 Base-Backbone interact. energy: 0.932 local terms energy: -263.169247 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -863.895221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.895221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.895221 (E_RNA) where: Base-Base interactions energy: -616.944 where: short stacking energy: -264.038 Base-Backbone interact. energy: -1.461 local terms energy: -245.490538 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -851.131154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.131154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.131154 (E_RNA) where: Base-Base interactions energy: -607.460 where: short stacking energy: -260.534 Base-Backbone interact. energy: -0.029 local terms energy: -243.641706 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -77.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -827.045753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.045753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.045753 (E_RNA) where: Base-Base interactions energy: -584.450 where: short stacking energy: -239.737 Base-Backbone interact. energy: -0.149 local terms energy: -242.447292 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -68.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -790.175414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.175414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.175414 (E_RNA) where: Base-Base interactions energy: -541.527 where: short stacking energy: -219.212 Base-Backbone interact. energy: -0.405 local terms energy: -248.243341 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -774.812055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.812055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.812055 (E_RNA) where: Base-Base interactions energy: -548.451 where: short stacking energy: -232.225 Base-Backbone interact. energy: -0.481 local terms energy: -225.879635 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -36.292 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -73.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -672.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.469324 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.157 local terms energy: -225.188886 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -53.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -389.360292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.360292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.360292 (E_RNA) where: Base-Base interactions energy: -211.297 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.963 local terms energy: -177.100101 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -351.149102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.149102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149102 (E_RNA) where: Base-Base interactions energy: -207.645 where: short stacking energy: -99.718 Base-Backbone interact. energy: 1.025 local terms energy: -144.528967 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -215.141505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.141505 (E_RNA) where: Base-Base interactions energy: -70.147 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.684 local terms energy: -144.310832 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -914.565268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.565268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.565268 (E_RNA) where: Base-Base interactions energy: -643.487 where: short stacking energy: -254.437 Base-Backbone interact. energy: -0.554 local terms energy: -270.524365 where: bonds (distance) C4'-P energy: -52.694 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -78.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -874.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.059781 (E_RNA) where: Base-Base interactions energy: -614.460 where: short stacking energy: -260.764 Base-Backbone interact. energy: -1.400 local terms energy: -258.200368 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -81.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -845.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.127603 (E_RNA) where: Base-Base interactions energy: -600.228 where: short stacking energy: -258.074 Base-Backbone interact. energy: -0.448 local terms energy: -244.451242 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -829.359042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.359042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.359042 (E_RNA) where: Base-Base interactions energy: -589.870 where: short stacking energy: -246.668 Base-Backbone interact. energy: -1.091 local terms energy: -238.397590 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -803.264583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.264583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.264583 (E_RNA) where: Base-Base interactions energy: -560.477 where: short stacking energy: -234.073 Base-Backbone interact. energy: -1.640 local terms energy: -241.146789 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -758.082533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.082533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.082533 (E_RNA) where: Base-Base interactions energy: -524.994 where: short stacking energy: -226.493 Base-Backbone interact. energy: 1.172 local terms energy: -234.261135 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -686.277556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.277556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277556 (E_RNA) where: Base-Base interactions energy: -477.636 where: short stacking energy: -205.563 Base-Backbone interact. energy: -2.291 local terms energy: -206.349784 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -373.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.809369 (E_RNA) where: Base-Base interactions energy: -206.287 where: short stacking energy: -119.285 Base-Backbone interact. energy: -2.059 local terms energy: -165.463282 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -347.169032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.169032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169032 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -106.584 Base-Backbone interact. energy: 0.804 local terms energy: -159.950529 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -197.165426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.165426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.165426 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -44.065 Base-Backbone interact. energy: -0.797 local terms energy: -137.090142 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -894.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.986404 (E_RNA) where: Base-Base interactions energy: -632.461 where: short stacking energy: -246.802 Base-Backbone interact. energy: -0.888 local terms energy: -261.637851 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -78.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -869.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.223461 (E_RNA) where: Base-Base interactions energy: -600.251 where: short stacking energy: -244.790 Base-Backbone interact. energy: -1.954 local terms energy: -267.018211 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -78.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -837.781975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.781975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.781975 (E_RNA) where: Base-Base interactions energy: -576.371 where: short stacking energy: -256.100 Base-Backbone interact. energy: -0.192 local terms energy: -261.219660 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -832.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.343692 (E_RNA) where: Base-Base interactions energy: -585.099 where: short stacking energy: -240.269 Base-Backbone interact. energy: -1.842 local terms energy: -245.402571 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -800.946302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.946302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.946302 (E_RNA) where: Base-Base interactions energy: -559.678 where: short stacking energy: -233.098 Base-Backbone interact. energy: -0.427 local terms energy: -240.841124 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -68.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -792.468120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.468120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.468120 (E_RNA) where: Base-Base interactions energy: -548.839 where: short stacking energy: -231.613 Base-Backbone interact. energy: -0.085 local terms energy: -243.544369 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -70.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -675.618879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.618879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.618879 (E_RNA) where: Base-Base interactions energy: -468.718 where: short stacking energy: -193.273 Base-Backbone interact. energy: -0.318 local terms energy: -206.583206 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -375.085085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.085085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.085085 (E_RNA) where: Base-Base interactions energy: -198.947 where: short stacking energy: -103.848 Base-Backbone interact. energy: 0.116 local terms energy: -176.254044 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -328.520465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520465 (E_RNA) where: Base-Base interactions energy: -182.450 where: short stacking energy: -98.239 Base-Backbone interact. energy: -1.094 local terms energy: -144.975507 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -201.756195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.756195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.756195 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.161 local terms energy: -138.749493 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -886.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.992111 (E_RNA) where: Base-Base interactions energy: -638.656 where: short stacking energy: -257.153 Base-Backbone interact. energy: -1.355 local terms energy: -246.980333 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -78.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -867.116810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.116810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.116810 (E_RNA) where: Base-Base interactions energy: -619.582 where: short stacking energy: -259.275 Base-Backbone interact. energy: -1.811 local terms energy: -245.724550 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -838.582514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.582514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.582514 (E_RNA) where: Base-Base interactions energy: -575.831 where: short stacking energy: -254.284 Base-Backbone interact. energy: -0.619 local terms energy: -262.132261 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -847.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.686807 (E_RNA) where: Base-Base interactions energy: -597.010 where: short stacking energy: -247.210 Base-Backbone interact. energy: -0.682 local terms energy: -249.994769 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -797.892890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.892890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.892890 (E_RNA) where: Base-Base interactions energy: -547.950 where: short stacking energy: -236.914 Base-Backbone interact. energy: -1.462 local terms energy: -248.480513 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -771.799846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.799846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.799846 (E_RNA) where: Base-Base interactions energy: -530.373 where: short stacking energy: -225.160 Base-Backbone interact. energy: -0.982 local terms energy: -240.444100 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -670.956503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.956503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.956503 (E_RNA) where: Base-Base interactions energy: -457.414 where: short stacking energy: -208.475 Base-Backbone interact. energy: -0.148 local terms energy: -213.394253 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -414.336044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.336044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.336044 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -134.679 Base-Backbone interact. energy: -0.630 local terms energy: -169.166177 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -309.103931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.103931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.103931 (E_RNA) where: Base-Base interactions energy: -157.600 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.374 local terms energy: -151.129698 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -221.248661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.248661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.248661 (E_RNA) where: Base-Base interactions energy: -89.245 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.459 local terms energy: -131.544320 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -898.533328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.533328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.533328 (E_RNA) where: Base-Base interactions energy: -641.977 where: short stacking energy: -263.426 Base-Backbone interact. energy: -0.762 local terms energy: -255.794353 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -867.953878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.953878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.953878 (E_RNA) where: Base-Base interactions energy: -604.083 where: short stacking energy: -260.290 Base-Backbone interact. energy: -0.865 local terms energy: -263.006128 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -80.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -847.222120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.222120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.222120 (E_RNA) where: Base-Base interactions energy: -593.998 where: short stacking energy: -237.981 Base-Backbone interact. energy: -0.715 local terms energy: -252.508985 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -812.949059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.949059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.949059 (E_RNA) where: Base-Base interactions energy: -573.981 where: short stacking energy: -238.819 Base-Backbone interact. energy: -0.507 local terms energy: -238.460914 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -792.181197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.181197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.181197 (E_RNA) where: Base-Base interactions energy: -567.290 where: short stacking energy: -230.734 Base-Backbone interact. energy: -2.616 local terms energy: -222.275250 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -775.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.302780 (E_RNA) where: Base-Base interactions energy: -530.394 where: short stacking energy: -220.337 Base-Backbone interact. energy: -0.659 local terms energy: -244.249797 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -667.613318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.613318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.613318 (E_RNA) where: Base-Base interactions energy: -451.281 where: short stacking energy: -196.662 Base-Backbone interact. energy: 0.437 local terms energy: -216.769778 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -396.896305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896305 (E_RNA) where: Base-Base interactions energy: -244.332 where: short stacking energy: -127.778 Base-Backbone interact. energy: 0.971 local terms energy: -153.535800 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -289.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705477 (E_RNA) where: Base-Base interactions energy: -137.043 where: short stacking energy: -87.744 Base-Backbone interact. energy: -1.184 local terms energy: -151.478892 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -193.868130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.868130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.868130 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -66.184 Base-Backbone interact. energy: 0.821 local terms energy: -125.711633 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -891.191875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.191875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.191875 (E_RNA) where: Base-Base interactions energy: -630.198 where: short stacking energy: -256.090 Base-Backbone interact. energy: -0.835 local terms energy: -260.159533 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -859.933440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.933440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.933440 (E_RNA) where: Base-Base interactions energy: -611.698 where: short stacking energy: -249.660 Base-Backbone interact. energy: -0.123 local terms energy: -248.112288 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -73.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -845.985461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.985461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.985461 (E_RNA) where: Base-Base interactions energy: -598.158 where: short stacking energy: -250.841 Base-Backbone interact. energy: -1.763 local terms energy: -246.064533 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -76.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -812.988477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.988477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.988477 (E_RNA) where: Base-Base interactions energy: -563.829 where: short stacking energy: -236.586 Base-Backbone interact. energy: -0.753 local terms energy: -248.406909 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -783.561300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.561300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.561300 (E_RNA) where: Base-Base interactions energy: -538.406 where: short stacking energy: -227.114 Base-Backbone interact. energy: -1.216 local terms energy: -243.940017 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -768.540210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.540210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.540210 (E_RNA) where: Base-Base interactions energy: -522.763 where: short stacking energy: -232.027 Base-Backbone interact. energy: -1.974 local terms energy: -243.803199 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -72.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -648.806774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.806774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.806774 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -182.340 Base-Backbone interact. energy: -0.746 local terms energy: -214.983282 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -440.280449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.280449 (E_RNA) where: Base-Base interactions energy: -272.697 where: short stacking energy: -131.798 Base-Backbone interact. energy: 0.483 local terms energy: -168.066973 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -289.723309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.723309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.723309 (E_RNA) where: Base-Base interactions energy: -140.574 where: short stacking energy: -104.220 Base-Backbone interact. energy: -1.237 local terms energy: -147.912061 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -201.498228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.498228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.498228 (E_RNA) where: Base-Base interactions energy: -75.884 where: short stacking energy: -65.403 Base-Backbone interact. energy: 0.430 local terms energy: -126.044355 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -895.748712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.748712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.748712 (E_RNA) where: Base-Base interactions energy: -637.792 where: short stacking energy: -251.182 Base-Backbone interact. energy: -0.235 local terms energy: -257.721828 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -851.372207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.372207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.372207 (E_RNA) where: Base-Base interactions energy: -599.687 where: short stacking energy: -241.010 Base-Backbone interact. energy: -0.871 local terms energy: -250.814135 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -69.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -838.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.872787 (E_RNA) where: Base-Base interactions energy: -580.372 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.936 local terms energy: -257.564772 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -54.112 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -794.015181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.015181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.015181 (E_RNA) where: Base-Base interactions energy: -550.413 where: short stacking energy: -228.827 Base-Backbone interact. energy: 0.410 local terms energy: -244.011690 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -786.878132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.878132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.878132 (E_RNA) where: Base-Base interactions energy: -549.986 where: short stacking energy: -238.321 Base-Backbone interact. energy: -1.579 local terms energy: -235.313222 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -743.707786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.707786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.707786 (E_RNA) where: Base-Base interactions energy: -534.695 where: short stacking energy: -228.941 Base-Backbone interact. energy: -0.434 local terms energy: -208.578323 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -667.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.778956 (E_RNA) where: Base-Base interactions energy: -452.339 where: short stacking energy: -190.061 Base-Backbone interact. energy: -0.317 local terms energy: -215.122518 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -433.357625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.357625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.357625 (E_RNA) where: Base-Base interactions energy: -272.663 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.643 local terms energy: -160.051318 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -296.246590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.246590 (E_RNA) where: Base-Base interactions energy: -149.614 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.921 local terms energy: -145.711374 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -207.994299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994299 (E_RNA) where: Base-Base interactions energy: -62.582 where: short stacking energy: -57.137 Base-Backbone interact. energy: -1.133 local terms energy: -144.278759 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -886.382146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.382146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.382146 (E_RNA) where: Base-Base interactions energy: -628.387 where: short stacking energy: -243.892 Base-Backbone interact. energy: -0.156 local terms energy: -257.839327 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -74.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -849.185709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.185709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.185709 (E_RNA) where: Base-Base interactions energy: -596.583 where: short stacking energy: -249.283 Base-Backbone interact. energy: -0.341 local terms energy: -252.261389 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -847.879643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.879643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.879643 (E_RNA) where: Base-Base interactions energy: -597.503 where: short stacking energy: -240.713 Base-Backbone interact. energy: -0.360 local terms energy: -250.015715 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -817.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.335772 (E_RNA) where: Base-Base interactions energy: -566.427 where: short stacking energy: -244.474 Base-Backbone interact. energy: -1.868 local terms energy: -249.040332 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -767.007469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.007469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.007469 (E_RNA) where: Base-Base interactions energy: -532.757 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.778 local terms energy: -233.471809 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -744.972522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.972522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.972522 (E_RNA) where: Base-Base interactions energy: -521.024 where: short stacking energy: -213.966 Base-Backbone interact. energy: -1.319 local terms energy: -222.628696 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -69.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -655.987879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.987879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.987879 (E_RNA) where: Base-Base interactions energy: -455.159 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.591 local terms energy: -200.237790 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -417.290616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.290616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.290616 (E_RNA) where: Base-Base interactions energy: -239.606 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.269 local terms energy: -177.416332 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -298.401413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.401413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.401413 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -79.951 Base-Backbone interact. energy: -2.346 local terms energy: -144.986925 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -202.298181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.298181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.298181 (E_RNA) where: Base-Base interactions energy: -75.059 where: short stacking energy: -71.288 Base-Backbone interact. energy: 1.989 local terms energy: -129.228099 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: 9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -887.158295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.158295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.158295 (E_RNA) where: Base-Base interactions energy: -625.033 where: short stacking energy: -254.244 Base-Backbone interact. energy: -0.462 local terms energy: -261.663379 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -861.183703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.183703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.183703 (E_RNA) where: Base-Base interactions energy: -599.291 where: short stacking energy: -253.127 Base-Backbone interact. energy: -1.793 local terms energy: -260.100024 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -832.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.810720 (E_RNA) where: Base-Base interactions energy: -571.557 where: short stacking energy: -246.164 Base-Backbone interact. energy: -1.868 local terms energy: -259.385024 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -818.905689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.905689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.905689 (E_RNA) where: Base-Base interactions energy: -574.076 where: short stacking energy: -235.172 Base-Backbone interact. energy: -1.541 local terms energy: -243.288047 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -765.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.100352 (E_RNA) where: Base-Base interactions energy: -527.350 where: short stacking energy: -224.271 Base-Backbone interact. energy: -1.443 local terms energy: -236.306952 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -748.209704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.209704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.209704 (E_RNA) where: Base-Base interactions energy: -512.709 where: short stacking energy: -216.958 Base-Backbone interact. energy: -2.891 local terms energy: -232.610070 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -653.544115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.544115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.544115 (E_RNA) where: Base-Base interactions energy: -452.084 where: short stacking energy: -184.647 Base-Backbone interact. energy: -0.303 local terms energy: -201.157569 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -410.397587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.397587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.397587 (E_RNA) where: Base-Base interactions energy: -245.263 where: short stacking energy: -126.592 Base-Backbone interact. energy: 0.013 local terms energy: -165.147297 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -305.699855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.699855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.699855 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -88.433 Base-Backbone interact. energy: -1.265 local terms energy: -136.725308 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -216.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.726293 (E_RNA) where: Base-Base interactions energy: -77.505 where: short stacking energy: -64.765 Base-Backbone interact. energy: 0.840 local terms energy: -140.061581 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: 7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -881.195974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.195974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.195974 (E_RNA) where: Base-Base interactions energy: -633.206 where: short stacking energy: -253.776 Base-Backbone interact. energy: -2.362 local terms energy: -245.627552 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -872.200429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.200429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.200429 (E_RNA) where: Base-Base interactions energy: -608.666 where: short stacking energy: -250.031 Base-Backbone interact. energy: -1.428 local terms energy: -262.106260 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -838.799182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.799182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.799182 (E_RNA) where: Base-Base interactions energy: -582.162 where: short stacking energy: -252.585 Base-Backbone interact. energy: -0.901 local terms energy: -255.736511 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -790.668835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.668835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.668835 (E_RNA) where: Base-Base interactions energy: -548.939 where: short stacking energy: -223.312 Base-Backbone interact. energy: -0.162 local terms energy: -241.567323 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -70.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -819.502267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.502267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.502267 (E_RNA) where: Base-Base interactions energy: -573.680 where: short stacking energy: -243.388 Base-Backbone interact. energy: -0.762 local terms energy: -245.059827 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -755.274399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.274399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.274399 (E_RNA) where: Base-Base interactions energy: -532.411 where: short stacking energy: -213.314 Base-Backbone interact. energy: 0.115 local terms energy: -222.978127 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -670.425995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.425995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.425995 (E_RNA) where: Base-Base interactions energy: -451.916 where: short stacking energy: -206.098 Base-Backbone interact. energy: -0.773 local terms energy: -217.737309 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -57.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -345.635371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.635371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.635371 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.899 local terms energy: -158.406061 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -368.891580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.891580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891580 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.906 local terms energy: -164.959842 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -208.005449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.005449 (E_RNA) where: Base-Base interactions energy: -72.494 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.737 local terms energy: -134.774905 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -874.979781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.979781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.979781 (E_RNA) where: Base-Base interactions energy: -624.345 where: short stacking energy: -255.760 Base-Backbone interact. energy: -0.372 local terms energy: -250.262387 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -75.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -859.011171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.011171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.011171 (E_RNA) where: Base-Base interactions energy: -607.247 where: short stacking energy: -233.138 Base-Backbone interact. energy: -0.894 local terms energy: -250.870027 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -831.793116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.793116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.793116 (E_RNA) where: Base-Base interactions energy: -575.043 where: short stacking energy: -251.087 Base-Backbone interact. energy: 1.247 local terms energy: -257.997300 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -41.530 tors. eta vs tors. theta energy: -79.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -799.225031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.225031 (E_RNA) where: Base-Base interactions energy: -536.542 where: short stacking energy: -229.258 Base-Backbone interact. energy: 1.272 local terms energy: -263.955271 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -810.697306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.697306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.697306 (E_RNA) where: Base-Base interactions energy: -572.962 where: short stacking energy: -236.671 Base-Backbone interact. energy: -1.001 local terms energy: -236.734098 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -726.813057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.813057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.813057 (E_RNA) where: Base-Base interactions energy: -498.599 where: short stacking energy: -192.484 Base-Backbone interact. energy: -2.249 local terms energy: -225.965102 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -666.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.577867 (E_RNA) where: Base-Base interactions energy: -453.229 where: short stacking energy: -195.853 Base-Backbone interact. energy: 0.863 local terms energy: -214.212023 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -319.387186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.387186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.387186 (E_RNA) where: Base-Base interactions energy: -182.692 where: short stacking energy: -103.304 Base-Backbone interact. energy: 1.302 local terms energy: -137.997062 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -360.139389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.139389 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -93.957 Base-Backbone interact. energy: 0.553 local terms energy: -167.501588 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -200.962811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.962811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.962811 (E_RNA) where: Base-Base interactions energy: -86.306 where: short stacking energy: -74.646 Base-Backbone interact. energy: -0.965 local terms energy: -113.691411 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -888.975688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.975688 (E_RNA) where: Base-Base interactions energy: -619.960 where: short stacking energy: -243.788 Base-Backbone interact. energy: -1.476 local terms energy: -267.539909 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -868.227383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.227383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.227383 (E_RNA) where: Base-Base interactions energy: -618.878 where: short stacking energy: -254.880 Base-Backbone interact. energy: -0.218 local terms energy: -249.130727 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -828.687438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.687438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.687438 (E_RNA) where: Base-Base interactions energy: -580.426 where: short stacking energy: -254.206 Base-Backbone interact. energy: -1.128 local terms energy: -247.133108 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -832.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.571404 (E_RNA) where: Base-Base interactions energy: -590.374 where: short stacking energy: -238.154 Base-Backbone interact. energy: -0.244 local terms energy: -241.953606 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -769.302305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.302305 (E_RNA) where: Base-Base interactions energy: -541.044 where: short stacking energy: -223.226 Base-Backbone interact. energy: -1.447 local terms energy: -226.811209 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -673.894503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.894503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.894503 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -186.308 Base-Backbone interact. energy: 0.241 local terms energy: -224.835494 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -690.072407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.072407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.072407 (E_RNA) where: Base-Base interactions energy: -472.729 where: short stacking energy: -196.249 Base-Backbone interact. energy: 1.762 local terms energy: -219.106018 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -381.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.405924 (E_RNA) where: Base-Base interactions energy: -221.833 where: short stacking energy: -129.451 Base-Backbone interact. energy: 0.488 local terms energy: -160.060459 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -287.898281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.898281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.898281 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -86.122 Base-Backbone interact. energy: 0.160 local terms energy: -141.847168 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -205.504410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.504410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.504410 (E_RNA) where: Base-Base interactions energy: -81.696 where: short stacking energy: -57.139 Base-Backbone interact. energy: -1.001 local terms energy: -122.806619 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: 6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -878.823148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.823148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.823148 (E_RNA) where: Base-Base interactions energy: -615.472 where: short stacking energy: -251.174 Base-Backbone interact. energy: 0.546 local terms energy: -263.897186 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -77.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -872.110494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.110494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.110494 (E_RNA) where: Base-Base interactions energy: -610.770 where: short stacking energy: -239.759 Base-Backbone interact. energy: -0.302 local terms energy: -261.038631 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -849.916026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.916026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.916026 (E_RNA) where: Base-Base interactions energy: -599.325 where: short stacking energy: -262.067 Base-Backbone interact. energy: -0.286 local terms energy: -250.305274 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -776.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.863151 (E_RNA) where: Base-Base interactions energy: -540.692 where: short stacking energy: -220.563 Base-Backbone interact. energy: 1.254 local terms energy: -237.425534 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -788.426558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.426558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.426558 (E_RNA) where: Base-Base interactions energy: -541.517 where: short stacking energy: -209.942 Base-Backbone interact. energy: -0.540 local terms energy: -246.368967 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -686.416909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.416909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.416909 (E_RNA) where: Base-Base interactions energy: -469.865 where: short stacking energy: -198.627 Base-Backbone interact. energy: -0.598 local terms energy: -215.954186 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -56.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -705.803025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.803025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.803025 (E_RNA) where: Base-Base interactions energy: -499.062 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.179 local terms energy: -206.561644 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -384.185328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.185328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.185328 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -136.434 Base-Backbone interact. energy: -1.725 local terms energy: -167.786784 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -301.970148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.970148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.970148 (E_RNA) where: Base-Base interactions energy: -141.646 where: short stacking energy: -97.200 Base-Backbone interact. energy: -0.544 local terms energy: -159.779772 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -211.062798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.062798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062798 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -56.189 Base-Backbone interact. energy: 2.409 local terms energy: -151.206033 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -890.189801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.189801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.189801 (E_RNA) where: Base-Base interactions energy: -625.272 where: short stacking energy: -254.689 Base-Backbone interact. energy: -0.633 local terms energy: -264.284070 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -79.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -862.576959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.576959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.576959 (E_RNA) where: Base-Base interactions energy: -611.566 where: short stacking energy: -250.173 Base-Backbone interact. energy: -1.836 local terms energy: -249.174909 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -860.846538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.846538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.846538 (E_RNA) where: Base-Base interactions energy: -616.907 where: short stacking energy: -254.917 Base-Backbone interact. energy: -2.500 local terms energy: -241.439086 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -807.868478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.868478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.868478 (E_RNA) where: Base-Base interactions energy: -564.165 where: short stacking energy: -238.927 Base-Backbone interact. energy: -0.278 local terms energy: -243.425110 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -71.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -759.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.313853 (E_RNA) where: Base-Base interactions energy: -531.675 where: short stacking energy: -230.290 Base-Backbone interact. energy: -0.655 local terms energy: -226.983470 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -715.848276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.848276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848276 (E_RNA) where: Base-Base interactions energy: -494.465 where: short stacking energy: -203.816 Base-Backbone interact. energy: -0.210 local terms energy: -221.173101 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -55.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -665.647700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.647700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.647700 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -180.503 Base-Backbone interact. energy: -0.219 local terms energy: -222.147517 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -297.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.205541 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -97.135 Base-Backbone interact. energy: -1.048 local terms energy: -135.579732 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -365.700930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.700930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.700930 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -111.704 Base-Backbone interact. energy: 0.148 local terms energy: -167.330000 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -196.455849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.455849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.455849 (E_RNA) where: Base-Base interactions energy: -66.440 where: short stacking energy: -65.568 Base-Backbone interact. energy: -1.681 local terms energy: -128.335057 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -868.399114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.399114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.399114 (E_RNA) where: Base-Base interactions energy: -610.034 where: short stacking energy: -255.292 Base-Backbone interact. energy: -0.492 local terms energy: -257.873910 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -864.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.512304 (E_RNA) where: Base-Base interactions energy: -607.118 where: short stacking energy: -253.711 Base-Backbone interact. energy: -2.455 local terms energy: -254.940015 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -838.917143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.917143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.917143 (E_RNA) where: Base-Base interactions energy: -584.903 where: short stacking energy: -245.580 Base-Backbone interact. energy: -0.901 local terms energy: -253.112762 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -805.510785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.510785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.510785 (E_RNA) where: Base-Base interactions energy: -571.231 where: short stacking energy: -243.253 Base-Backbone interact. energy: -0.354 local terms energy: -233.925029 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -749.629858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.629858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.629858 (E_RNA) where: Base-Base interactions energy: -517.550 where: short stacking energy: -214.626 Base-Backbone interact. energy: -0.904 local terms energy: -231.175668 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -684.370440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.370440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.370440 (E_RNA) where: Base-Base interactions energy: -466.020 where: short stacking energy: -188.995 Base-Backbone interact. energy: 1.549 local terms energy: -219.899885 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -654.206949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.206949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.206949 (E_RNA) where: Base-Base interactions energy: -451.675 where: short stacking energy: -174.979 Base-Backbone interact. energy: 4.033 local terms energy: -206.565644 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -297.223399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.223399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.223399 (E_RNA) where: Base-Base interactions energy: -149.776 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.130 local terms energy: -147.317307 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: 0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -347.437801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.437801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.437801 (E_RNA) where: Base-Base interactions energy: -188.964 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.674 local terms energy: -157.799925 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -193.067414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.067414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.067414 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -37.902 Base-Backbone interact. energy: 0.658 local terms energy: -123.476031 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -866.081436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.081436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.081436 (E_RNA) where: Base-Base interactions energy: -599.420 where: short stacking energy: -245.853 Base-Backbone interact. energy: -0.779 local terms energy: -265.881752 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -39.863 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -879.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.256669 (E_RNA) where: Base-Base interactions energy: -610.205 where: short stacking energy: -251.613 Base-Backbone interact. energy: -0.811 local terms energy: -268.240338 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -41.502 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -856.391285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.391285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.391285 (E_RNA) where: Base-Base interactions energy: -606.463 where: short stacking energy: -250.791 Base-Backbone interact. energy: -0.904 local terms energy: -249.024490 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -828.390680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.390680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.390680 (E_RNA) where: Base-Base interactions energy: -588.903 where: short stacking energy: -229.837 Base-Backbone interact. energy: -0.180 local terms energy: -239.307393 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -72.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -777.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.915336 (E_RNA) where: Base-Base interactions energy: -527.418 where: short stacking energy: -213.366 Base-Backbone interact. energy: -0.508 local terms energy: -249.989277 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -73.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -734.601348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.601348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.601348 (E_RNA) where: Base-Base interactions energy: -512.704 where: short stacking energy: -200.012 Base-Backbone interact. energy: -1.924 local terms energy: -219.973187 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -632.322117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.322117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.322117 (E_RNA) where: Base-Base interactions energy: -438.942 where: short stacking energy: -168.454 Base-Backbone interact. energy: 0.063 local terms energy: -193.443671 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -351.787861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787861 (E_RNA) where: Base-Base interactions energy: -189.812 where: short stacking energy: -115.700 Base-Backbone interact. energy: 0.305 local terms energy: -162.280858 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -296.313891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.313891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.313891 (E_RNA) where: Base-Base interactions energy: -147.586 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.365 local terms energy: -148.362151 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -206.414758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.414758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.414758 (E_RNA) where: Base-Base interactions energy: -76.725 where: short stacking energy: -66.998 Base-Backbone interact. energy: -1.292 local terms energy: -128.398120 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -879.754972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.754972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.754972 (E_RNA) where: Base-Base interactions energy: -619.955 where: short stacking energy: -249.733 Base-Backbone interact. energy: -1.359 local terms energy: -258.441294 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -845.518946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.518946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.518946 (E_RNA) where: Base-Base interactions energy: -591.395 where: short stacking energy: -242.576 Base-Backbone interact. energy: -0.397 local terms energy: -253.726700 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -56.652 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -75.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -825.614752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.614752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.614752 (E_RNA) where: Base-Base interactions energy: -571.716 where: short stacking energy: -230.079 Base-Backbone interact. energy: -1.352 local terms energy: -252.547269 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -74.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -809.571669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.571669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.571669 (E_RNA) where: Base-Base interactions energy: -562.435 where: short stacking energy: -237.094 Base-Backbone interact. energy: -0.696 local terms energy: -246.440409 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -803.942595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.942595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.942595 (E_RNA) where: Base-Base interactions energy: -562.997 where: short stacking energy: -227.224 Base-Backbone interact. energy: -1.168 local terms energy: -239.776860 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -718.543710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.543710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.543710 (E_RNA) where: Base-Base interactions energy: -494.334 where: short stacking energy: -200.821 Base-Backbone interact. energy: -0.315 local terms energy: -223.894952 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -641.249795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.249795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.249795 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -178.230 Base-Backbone interact. energy: -0.213 local terms energy: -201.852991 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -355.217008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.217008 (E_RNA) where: Base-Base interactions energy: -185.650 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.111 local terms energy: -169.456905 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -216.505749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.505749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.505749 (E_RNA) where: Base-Base interactions energy: -81.939 where: short stacking energy: -70.845 Base-Backbone interact. energy: 0.684 local terms energy: -135.250570 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -266.206208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.206208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.206208 (E_RNA) where: Base-Base interactions energy: -123.333 where: short stacking energy: -82.670 Base-Backbone interact. energy: 1.397 local terms energy: -144.270690 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -885.720344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.720344 (E_RNA) where: Base-Base interactions energy: -631.751 where: short stacking energy: -259.556 Base-Backbone interact. energy: 1.897 local terms energy: -255.865668 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -862.031083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.031083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.031083 (E_RNA) where: Base-Base interactions energy: -587.208 where: short stacking energy: -248.103 Base-Backbone interact. energy: -1.566 local terms energy: -273.256475 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -845.353547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.353547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.353547 (E_RNA) where: Base-Base interactions energy: -588.055 where: short stacking energy: -250.249 Base-Backbone interact. energy: -0.616 local terms energy: -256.683277 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -801.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.643260 (E_RNA) where: Base-Base interactions energy: -555.230 where: short stacking energy: -226.137 Base-Backbone interact. energy: -1.621 local terms energy: -244.791689 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -69.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -779.382357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.382357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.382357 (E_RNA) where: Base-Base interactions energy: -552.212 where: short stacking energy: -230.258 Base-Backbone interact. energy: -0.733 local terms energy: -226.436602 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -715.195072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.195072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.195072 (E_RNA) where: Base-Base interactions energy: -484.432 where: short stacking energy: -203.878 Base-Backbone interact. energy: -0.642 local terms energy: -230.121188 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -647.187706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.187706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.187706 (E_RNA) where: Base-Base interactions energy: -448.102 where: short stacking energy: -193.659 Base-Backbone interact. energy: -1.152 local terms energy: -197.933190 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -242.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.378066 (E_RNA) where: Base-Base interactions energy: -83.077 where: short stacking energy: -78.301 Base-Backbone interact. energy: 0.040 local terms energy: -159.341351 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -304.947294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.947294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.947294 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -103.595 Base-Backbone interact. energy: 1.189 local terms energy: -146.317016 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -275.516684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516684 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -86.634 Base-Backbone interact. energy: -1.506 local terms energy: -130.731178 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -890.853983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.853983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.853983 (E_RNA) where: Base-Base interactions energy: -635.452 where: short stacking energy: -259.763 Base-Backbone interact. energy: -1.270 local terms energy: -254.132570 where: bonds (distance) C4'-P energy: -46.794 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -843.119633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.119633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.119633 (E_RNA) where: Base-Base interactions energy: -583.479 where: short stacking energy: -240.102 Base-Backbone interact. energy: 0.301 local terms energy: -259.941585 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -78.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -840.158434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.158434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.158434 (E_RNA) where: Base-Base interactions energy: -593.567 where: short stacking energy: -237.989 Base-Backbone interact. energy: -0.669 local terms energy: -245.921878 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -823.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.497098 (E_RNA) where: Base-Base interactions energy: -569.635 where: short stacking energy: -232.417 Base-Backbone interact. energy: -0.123 local terms energy: -253.738955 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -74.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -782.191483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.191483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.191483 (E_RNA) where: Base-Base interactions energy: -532.378 where: short stacking energy: -233.518 Base-Backbone interact. energy: -1.792 local terms energy: -248.021030 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -78.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -710.140346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.140346 (E_RNA) where: Base-Base interactions energy: -482.673 where: short stacking energy: -205.756 Base-Backbone interact. energy: 0.327 local terms energy: -227.794196 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -62.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -678.910671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.910671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.910671 (E_RNA) where: Base-Base interactions energy: -477.080 where: short stacking energy: -211.670 Base-Backbone interact. energy: -0.436 local terms energy: -201.394890 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -276.637924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.637924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.637924 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -79.470 Base-Backbone interact. energy: -0.555 local terms energy: -120.840885 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -289.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.026767 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -85.751 Base-Backbone interact. energy: -1.278 local terms energy: -138.554731 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -314.551832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.551832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.551832 (E_RNA) where: Base-Base interactions energy: -166.067 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.891 local terms energy: -147.593993 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -893.417948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.417948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.417948 (E_RNA) where: Base-Base interactions energy: -636.525 where: short stacking energy: -264.658 Base-Backbone interact. energy: -1.184 local terms energy: -255.709233 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -76.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -849.239483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.239483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.239483 (E_RNA) where: Base-Base interactions energy: -584.222 where: short stacking energy: -254.937 Base-Backbone interact. energy: -2.959 local terms energy: -262.058357 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -79.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -835.082199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.082199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.082199 (E_RNA) where: Base-Base interactions energy: -585.381 where: short stacking energy: -234.432 Base-Backbone interact. energy: 1.516 local terms energy: -251.217914 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -836.646770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.646770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.646770 (E_RNA) where: Base-Base interactions energy: -595.438 where: short stacking energy: -246.872 Base-Backbone interact. energy: -0.712 local terms energy: -240.496352 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -775.171246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.171246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171246 (E_RNA) where: Base-Base interactions energy: -534.320 where: short stacking energy: -220.437 Base-Backbone interact. energy: -0.731 local terms energy: -240.120357 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -730.543536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.543536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.543536 (E_RNA) where: Base-Base interactions energy: -499.880 where: short stacking energy: -199.934 Base-Backbone interact. energy: -0.348 local terms energy: -230.316076 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -646.072313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.072313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.072313 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -189.291 Base-Backbone interact. energy: -1.478 local terms energy: -198.739441 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -302.783215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.783215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.783215 (E_RNA) where: Base-Base interactions energy: -146.617 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.343 local terms energy: -155.822836 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -278.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.243233 (E_RNA) where: Base-Base interactions energy: -139.717 where: short stacking energy: -76.452 Base-Backbone interact. energy: 0.229 local terms energy: -138.755235 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -328.719088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.719088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.719088 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -84.509 Base-Backbone interact. energy: 0.193 local terms energy: -163.320151 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -904.344819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.344819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.344819 (E_RNA) where: Base-Base interactions energy: -637.723 where: short stacking energy: -257.205 Base-Backbone interact. energy: -2.091 local terms energy: -264.530859 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -78.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -854.249629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.249629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.249629 (E_RNA) where: Base-Base interactions energy: -600.435 where: short stacking energy: -252.222 Base-Backbone interact. energy: 1.132 local terms energy: -254.946512 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -73.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -840.558620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.558620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.558620 (E_RNA) where: Base-Base interactions energy: -596.547 where: short stacking energy: -252.061 Base-Backbone interact. energy: -0.468 local terms energy: -243.544205 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -807.720758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.720758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.720758 (E_RNA) where: Base-Base interactions energy: -570.455 where: short stacking energy: -231.863 Base-Backbone interact. energy: -0.647 local terms energy: -236.618862 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -72.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -790.233114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.233114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.233114 (E_RNA) where: Base-Base interactions energy: -555.511 where: short stacking energy: -240.206 Base-Backbone interact. energy: -0.491 local terms energy: -234.231241 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -720.102040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.102040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.102040 (E_RNA) where: Base-Base interactions energy: -497.345 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.852 local terms energy: -221.905479 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -661.292457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.292457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.292457 (E_RNA) where: Base-Base interactions energy: -453.404 where: short stacking energy: -192.993 Base-Backbone interact. energy: -1.198 local terms energy: -206.690911 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -314.158660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.158660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.158660 (E_RNA) where: Base-Base interactions energy: -162.718 where: short stacking energy: -88.593 Base-Backbone interact. energy: 0.924 local terms energy: -152.363881 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -306.415574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.415574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.415574 (E_RNA) where: Base-Base interactions energy: -148.652 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.939 local terms energy: -156.825096 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -247.721143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.721143 (E_RNA) where: Base-Base interactions energy: -120.428 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.445 local terms energy: -126.848713 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -903.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.778804 (E_RNA) where: Base-Base interactions energy: -641.157 where: short stacking energy: -264.075 Base-Backbone interact. energy: -1.068 local terms energy: -261.554291 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -76.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -832.984428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.984428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.984428 (E_RNA) where: Base-Base interactions energy: -573.909 where: short stacking energy: -247.612 Base-Backbone interact. energy: -0.984 local terms energy: -258.091480 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -840.384378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.384378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.384378 (E_RNA) where: Base-Base interactions energy: -598.115 where: short stacking energy: -252.070 Base-Backbone interact. energy: -0.647 local terms energy: -241.622442 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -75.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -786.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.645544 (E_RNA) where: Base-Base interactions energy: -545.136 where: short stacking energy: -239.711 Base-Backbone interact. energy: -0.078 local terms energy: -241.431480 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -805.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366949 (E_RNA) where: Base-Base interactions energy: -590.975 where: short stacking energy: -235.367 Base-Backbone interact. energy: 3.166 local terms energy: -217.557506 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -744.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.313501 (E_RNA) where: Base-Base interactions energy: -506.822 where: short stacking energy: -216.085 Base-Backbone interact. energy: -1.561 local terms energy: -235.930054 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -668.249294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.249294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.249294 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -196.335 Base-Backbone interact. energy: 0.360 local terms energy: -227.239788 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -330.464443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.464443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.464443 (E_RNA) where: Base-Base interactions energy: -171.398 where: short stacking energy: -103.627 Base-Backbone interact. energy: 0.641 local terms energy: -159.707031 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -345.791615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791615 (E_RNA) where: Base-Base interactions energy: -193.551 where: short stacking energy: -109.145 Base-Backbone interact. energy: 0.056 local terms energy: -152.296639 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -259.371034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.371034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.371034 (E_RNA) where: Base-Base interactions energy: -123.941 where: short stacking energy: -69.867 Base-Backbone interact. energy: 2.959 local terms energy: -138.388926 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -897.560217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.560217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.560217 (E_RNA) where: Base-Base interactions energy: -640.342 where: short stacking energy: -253.566 Base-Backbone interact. energy: -1.654 local terms energy: -255.564180 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -856.563913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.563913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.563913 (E_RNA) where: Base-Base interactions energy: -603.555 where: short stacking energy: -242.929 Base-Backbone interact. energy: -1.454 local terms energy: -251.554480 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -826.035068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.035068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.035068 (E_RNA) where: Base-Base interactions energy: -578.604 where: short stacking energy: -239.343 Base-Backbone interact. energy: -0.713 local terms energy: -246.718580 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -784.014752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.014752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.014752 (E_RNA) where: Base-Base interactions energy: -538.885 where: short stacking energy: -228.424 Base-Backbone interact. energy: 0.362 local terms energy: -245.491794 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -825.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.236311 (E_RNA) where: Base-Base interactions energy: -592.443 where: short stacking energy: -238.386 Base-Backbone interact. energy: -0.782 local terms energy: -232.011574 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -75.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -717.321334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.321334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.321334 (E_RNA) where: Base-Base interactions energy: -491.664 where: short stacking energy: -208.554 Base-Backbone interact. energy: -0.657 local terms energy: -225.000386 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -676.126732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.126732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.126732 (E_RNA) where: Base-Base interactions energy: -469.475 where: short stacking energy: -202.227 Base-Backbone interact. energy: -0.635 local terms energy: -206.016257 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -292.579821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579821 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.847 local terms energy: -146.451425 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -361.821595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.821595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821595 (E_RNA) where: Base-Base interactions energy: -213.329 where: short stacking energy: -109.725 Base-Backbone interact. energy: -1.696 local terms energy: -146.796850 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -190.924890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.924890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.924890 (E_RNA) where: Base-Base interactions energy: -65.450 where: short stacking energy: -62.073 Base-Backbone interact. energy: -0.863 local terms energy: -124.611503 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: 8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -900.705084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.705084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.705084 (E_RNA) where: Base-Base interactions energy: -651.805 where: short stacking energy: -254.089 Base-Backbone interact. energy: -0.223 local terms energy: -248.676399 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -73.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -853.967246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.967246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.967246 (E_RNA) where: Base-Base interactions energy: -596.731 where: short stacking energy: -246.602 Base-Backbone interact. energy: -0.924 local terms energy: -256.311957 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -75.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -839.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.097375 (E_RNA) where: Base-Base interactions energy: -595.861 where: short stacking energy: -246.235 Base-Backbone interact. energy: -0.382 local terms energy: -242.853741 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -74.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -804.466282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.466282 (E_RNA) where: Base-Base interactions energy: -561.168 where: short stacking energy: -243.652 Base-Backbone interact. energy: -0.964 local terms energy: -242.334717 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -73.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -828.865694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.865694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.865694 (E_RNA) where: Base-Base interactions energy: -598.231 where: short stacking energy: -242.148 Base-Backbone interact. energy: -1.380 local terms energy: -229.254749 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -73.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -689.379626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.379626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.379626 (E_RNA) where: Base-Base interactions energy: -463.437 where: short stacking energy: -208.848 Base-Backbone interact. energy: -0.575 local terms energy: -225.367468 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -696.250676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.250676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.250676 (E_RNA) where: Base-Base interactions energy: -490.816 where: short stacking energy: -202.808 Base-Backbone interact. energy: -0.313 local terms energy: -205.120946 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -55.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -375.412620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.412620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.412620 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -100.261 Base-Backbone interact. energy: -0.888 local terms energy: -170.245531 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -294.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.428658 (E_RNA) where: Base-Base interactions energy: -140.834 where: short stacking energy: -74.517 Base-Backbone interact. energy: 1.121 local terms energy: -154.716054 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -219.974430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.974430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974430 (E_RNA) where: Base-Base interactions energy: -78.733 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.624 local terms energy: -140.617822 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -895.106728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.106728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.106728 (E_RNA) where: Base-Base interactions energy: -641.108 where: short stacking energy: -265.780 Base-Backbone interact. energy: 1.682 local terms energy: -255.680654 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -844.388453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.388453 (E_RNA) where: Base-Base interactions energy: -586.001 where: short stacking energy: -241.431 Base-Backbone interact. energy: -0.220 local terms energy: -258.166781 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -54.606 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -850.438487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.438487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.438487 (E_RNA) where: Base-Base interactions energy: -597.049 where: short stacking energy: -246.129 Base-Backbone interact. energy: -1.431 local terms energy: -251.958307 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -817.025518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.025518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.025518 (E_RNA) where: Base-Base interactions energy: -587.307 where: short stacking energy: -240.840 Base-Backbone interact. energy: -0.437 local terms energy: -229.281639 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -835.709312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.709312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.709312 (E_RNA) where: Base-Base interactions energy: -581.288 where: short stacking energy: -242.669 Base-Backbone interact. energy: 0.202 local terms energy: -254.622467 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -700.491497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.491497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.491497 (E_RNA) where: Base-Base interactions energy: -486.078 where: short stacking energy: -213.744 Base-Backbone interact. energy: 0.266 local terms energy: -214.679391 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -695.114062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.114062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.114062 (E_RNA) where: Base-Base interactions energy: -485.592 where: short stacking energy: -194.249 Base-Backbone interact. energy: -0.510 local terms energy: -209.011964 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -412.761880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.761880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.761880 (E_RNA) where: Base-Base interactions energy: -234.275 where: short stacking energy: -123.734 Base-Backbone interact. energy: 1.366 local terms energy: -179.853097 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -297.305006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.305006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.305006 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -65.723 Base-Backbone interact. energy: -1.431 local terms energy: -138.539811 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -210.710883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.710883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.710883 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -68.723 Base-Backbone interact. energy: -1.041 local terms energy: -135.434200 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -910.207444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.207444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.207444 (E_RNA) where: Base-Base interactions energy: -643.123 where: short stacking energy: -256.738 Base-Backbone interact. energy: -2.067 local terms energy: -265.017956 where: bonds (distance) C4'-P energy: -53.312 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -851.512182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.512182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.512182 (E_RNA) where: Base-Base interactions energy: -597.038 where: short stacking energy: -244.019 Base-Backbone interact. energy: -1.024 local terms energy: -253.449755 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -855.714949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.714949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.714949 (E_RNA) where: Base-Base interactions energy: -606.970 where: short stacking energy: -248.068 Base-Backbone interact. energy: -1.936 local terms energy: -246.808755 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -840.581513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.581513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.581513 (E_RNA) where: Base-Base interactions energy: -583.901 where: short stacking energy: -245.492 Base-Backbone interact. energy: -0.211 local terms energy: -256.468739 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -774.505528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.505528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.505528 (E_RNA) where: Base-Base interactions energy: -537.592 where: short stacking energy: -225.761 Base-Backbone interact. energy: 0.612 local terms energy: -237.525549 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -733.462158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.462158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.462158 (E_RNA) where: Base-Base interactions energy: -509.572 where: short stacking energy: -212.278 Base-Backbone interact. energy: -1.212 local terms energy: -222.677364 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -676.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.745204 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -199.299 Base-Backbone interact. energy: -1.478 local terms energy: -208.944955 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -55.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -461.571732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.571732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.571732 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -158.861 Base-Backbone interact. energy: -1.206 local terms energy: -178.145574 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -286.024701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024701 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -91.976 Base-Backbone interact. energy: 0.228 local terms energy: -140.385220 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -255.105276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.105276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.105276 (E_RNA) where: Base-Base interactions energy: -112.868 where: short stacking energy: -79.835 Base-Backbone interact. energy: 0.256 local terms energy: -142.493837 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -878.638156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.638156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.638156 (E_RNA) where: Base-Base interactions energy: -625.043 where: short stacking energy: -250.694 Base-Backbone interact. energy: -1.181 local terms energy: -252.414351 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -73.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -865.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.835186 (E_RNA) where: Base-Base interactions energy: -599.486 where: short stacking energy: -250.975 Base-Backbone interact. energy: -1.153 local terms energy: -265.196547 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -862.523658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.523658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.523658 (E_RNA) where: Base-Base interactions energy: -598.857 where: short stacking energy: -251.236 Base-Backbone interact. energy: 0.824 local terms energy: -264.491360 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -816.931269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.931269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.931269 (E_RNA) where: Base-Base interactions energy: -579.281 where: short stacking energy: -241.470 Base-Backbone interact. energy: -0.307 local terms energy: -237.343596 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -781.527752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.527752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.527752 (E_RNA) where: Base-Base interactions energy: -547.277 where: short stacking energy: -227.090 Base-Backbone interact. energy: -0.654 local terms energy: -233.596832 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -684.228843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.228843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.228843 (E_RNA) where: Base-Base interactions energy: -459.436 where: short stacking energy: -189.065 Base-Backbone interact. energy: -0.162 local terms energy: -224.630506 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -689.489051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.489051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.489051 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -186.498 Base-Backbone interact. energy: -1.295 local terms energy: -216.518415 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -449.768505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.768505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768505 (E_RNA) where: Base-Base interactions energy: -270.519 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.725 local terms energy: -178.524674 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -289.718165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.718165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.718165 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -78.333 Base-Backbone interact. energy: 0.254 local terms energy: -145.931620 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -207.655243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.655243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.655243 (E_RNA) where: Base-Base interactions energy: -87.285 where: short stacking energy: -58.917 Base-Backbone interact. energy: -1.102 local terms energy: -119.269006 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -897.184924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.184924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.184924 (E_RNA) where: Base-Base interactions energy: -633.297 where: short stacking energy: -248.270 Base-Backbone interact. energy: 0.234 local terms energy: -264.122712 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -863.463659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.463659 (E_RNA) where: Base-Base interactions energy: -600.415 where: short stacking energy: -243.362 Base-Backbone interact. energy: -0.362 local terms energy: -262.686659 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -845.837534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.837534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.837534 (E_RNA) where: Base-Base interactions energy: -598.177 where: short stacking energy: -245.778 Base-Backbone interact. energy: -0.617 local terms energy: -247.042932 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -797.533653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.533653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.533653 (E_RNA) where: Base-Base interactions energy: -563.326 where: short stacking energy: -224.989 Base-Backbone interact. energy: -2.143 local terms energy: -232.064273 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -770.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.239976 (E_RNA) where: Base-Base interactions energy: -538.090 where: short stacking energy: -229.941 Base-Backbone interact. energy: -0.803 local terms energy: -231.346325 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -699.904586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.904586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.904586 (E_RNA) where: Base-Base interactions energy: -492.130 where: short stacking energy: -200.925 Base-Backbone interact. energy: 0.136 local terms energy: -207.909971 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -683.707344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.707344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.707344 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -194.673 Base-Backbone interact. energy: -0.887 local terms energy: -211.905511 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -414.958531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.958531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.958531 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -120.144 Base-Backbone interact. energy: -1.982 local terms energy: -173.663336 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -330.325573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.325573 (E_RNA) where: Base-Base interactions energy: -171.254 where: short stacking energy: -94.891 Base-Backbone interact. energy: 0.046 local terms energy: -159.117981 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -213.727655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.727655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.727655 (E_RNA) where: Base-Base interactions energy: -75.539 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.490 local terms energy: -137.698846 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -912.280180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.280180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.280180 (E_RNA) where: Base-Base interactions energy: -643.977 where: short stacking energy: -258.524 Base-Backbone interact. energy: -0.228 local terms energy: -268.074419 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -871.187846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.187846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.187846 (E_RNA) where: Base-Base interactions energy: -611.376 where: short stacking energy: -267.772 Base-Backbone interact. energy: -0.106 local terms energy: -259.705297 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -839.485551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.485551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.485551 (E_RNA) where: Base-Base interactions energy: -590.993 where: short stacking energy: -248.067 Base-Backbone interact. energy: -0.881 local terms energy: -247.612268 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -74.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -807.592845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.592845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.592845 (E_RNA) where: Base-Base interactions energy: -572.534 where: short stacking energy: -249.435 Base-Backbone interact. energy: -1.193 local terms energy: -233.865565 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -769.569797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.569797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.569797 (E_RNA) where: Base-Base interactions energy: -530.342 where: short stacking energy: -219.572 Base-Backbone interact. energy: -0.567 local terms energy: -238.661144 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -702.636997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.636997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.636997 (E_RNA) where: Base-Base interactions energy: -489.750 where: short stacking energy: -217.272 Base-Backbone interact. energy: -1.690 local terms energy: -211.196130 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -689.307342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.307342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.307342 (E_RNA) where: Base-Base interactions energy: -459.970 where: short stacking energy: -185.337 Base-Backbone interact. energy: 1.063 local terms energy: -230.400293 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -431.304142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.304142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.304142 (E_RNA) where: Base-Base interactions energy: -258.095 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.773 local terms energy: -172.435868 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -300.015832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.015832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015832 (E_RNA) where: Base-Base interactions energy: -148.937 where: short stacking energy: -94.671 Base-Backbone interact. energy: 1.878 local terms energy: -152.957177 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -203.992537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.992537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.992537 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -50.218 Base-Backbone interact. energy: -1.322 local terms energy: -141.560316 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -889.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.069338 (E_RNA) where: Base-Base interactions energy: -629.963 where: short stacking energy: -253.559 Base-Backbone interact. energy: 0.204 local terms energy: -259.309567 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -78.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -864.750163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.750163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.750163 (E_RNA) where: Base-Base interactions energy: -603.774 where: short stacking energy: -265.570 Base-Backbone interact. energy: -0.730 local terms energy: -260.246626 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -78.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -845.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.275811 (E_RNA) where: Base-Base interactions energy: -611.131 where: short stacking energy: -243.113 Base-Backbone interact. energy: -0.135 local terms energy: -234.009336 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -783.758280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.758280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.758280 (E_RNA) where: Base-Base interactions energy: -527.669 where: short stacking energy: -226.696 Base-Backbone interact. energy: -0.668 local terms energy: -255.421161 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -69.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -788.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.494344 (E_RNA) where: Base-Base interactions energy: -550.754 where: short stacking energy: -235.064 Base-Backbone interact. energy: -0.426 local terms energy: -237.313743 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -746.904950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.904950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.904950 (E_RNA) where: Base-Base interactions energy: -506.266 where: short stacking energy: -229.356 Base-Backbone interact. energy: -1.031 local terms energy: -239.607626 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -692.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.976013 (E_RNA) where: Base-Base interactions energy: -477.220 where: short stacking energy: -196.316 Base-Backbone interact. energy: -1.365 local terms energy: -214.391317 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -440.786041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.786041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.786041 (E_RNA) where: Base-Base interactions energy: -264.332 where: short stacking energy: -139.668 Base-Backbone interact. energy: -1.248 local terms energy: -175.205897 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -297.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.480399 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -83.010 Base-Backbone interact. energy: -2.077 local terms energy: -142.248525 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -192.537352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.537352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.537352 (E_RNA) where: Base-Base interactions energy: -62.768 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.094 local terms energy: -129.675623 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -890.485993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.485993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.485993 (E_RNA) where: Base-Base interactions energy: -616.624 where: short stacking energy: -264.441 Base-Backbone interact. energy: -1.388 local terms energy: -272.474103 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -876.460469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.460469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.460469 (E_RNA) where: Base-Base interactions energy: -605.607 where: short stacking energy: -240.600 Base-Backbone interact. energy: -1.639 local terms energy: -269.214655 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -855.809285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.809285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.809285 (E_RNA) where: Base-Base interactions energy: -603.087 where: short stacking energy: -238.101 Base-Backbone interact. energy: 2.996 local terms energy: -255.718586 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -771.884540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.884540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.884540 (E_RNA) where: Base-Base interactions energy: -541.896 where: short stacking energy: -237.283 Base-Backbone interact. energy: -0.849 local terms energy: -229.139501 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -70.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -809.281327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.281327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.281327 (E_RNA) where: Base-Base interactions energy: -575.740 where: short stacking energy: -222.664 Base-Backbone interact. energy: -1.924 local terms energy: -231.617211 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -725.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.350266 (E_RNA) where: Base-Base interactions energy: -499.198 where: short stacking energy: -210.629 Base-Backbone interact. energy: -1.525 local terms energy: -224.628116 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -697.085388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.085388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.085388 (E_RNA) where: Base-Base interactions energy: -464.125 where: short stacking energy: -194.148 Base-Backbone interact. energy: 0.685 local terms energy: -233.645436 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -408.194402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.194402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.194402 (E_RNA) where: Base-Base interactions energy: -241.613 where: short stacking energy: -121.658 Base-Backbone interact. energy: 4.008 local terms energy: -170.589243 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -322.296833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.296833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.296833 (E_RNA) where: Base-Base interactions energy: -160.108 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.405 local terms energy: -161.784352 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -222.822100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.822100 (E_RNA) where: Base-Base interactions energy: -66.334 where: short stacking energy: -57.792 Base-Backbone interact. energy: -1.928 local terms energy: -154.560162 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -861.210797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.210797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.210797 (E_RNA) where: Base-Base interactions energy: -602.010 where: short stacking energy: -260.854 Base-Backbone interact. energy: 0.222 local terms energy: -259.422350 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -76.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -874.813265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.813265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.813265 (E_RNA) where: Base-Base interactions energy: -624.847 where: short stacking energy: -256.463 Base-Backbone interact. energy: -0.405 local terms energy: -249.561759 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -853.158922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.158922 (E_RNA) where: Base-Base interactions energy: -604.048 where: short stacking energy: -239.885 Base-Backbone interact. energy: -1.550 local terms energy: -247.561655 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -792.086204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.086204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.086204 (E_RNA) where: Base-Base interactions energy: -555.369 where: short stacking energy: -241.340 Base-Backbone interact. energy: 0.103 local terms energy: -236.820140 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -767.510944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.510944 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -235.963 Base-Backbone interact. energy: -1.115 local terms energy: -242.583294 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -732.916871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.916871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.916871 (E_RNA) where: Base-Base interactions energy: -525.360 where: short stacking energy: -222.424 Base-Backbone interact. energy: 1.501 local terms energy: -209.057847 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -673.768491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.768491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.768491 (E_RNA) where: Base-Base interactions energy: -453.768 where: short stacking energy: -192.004 Base-Backbone interact. energy: -1.978 local terms energy: -218.021932 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -424.957865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.957865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.957865 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -130.727 Base-Backbone interact. energy: 0.281 local terms energy: -168.599389 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -330.126204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.126204 (E_RNA) where: Base-Base interactions energy: -175.031 where: short stacking energy: -101.200 Base-Backbone interact. energy: -1.733 local terms energy: -153.361857 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -197.842626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.842626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.842626 (E_RNA) where: Base-Base interactions energy: -73.909 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.625 local terms energy: -123.308205 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: 5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -901.018998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.018998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.018998 (E_RNA) where: Base-Base interactions energy: -637.979 where: short stacking energy: -261.296 Base-Backbone interact. energy: -1.065 local terms energy: -261.974977 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -74.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -868.988082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.988082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.988082 (E_RNA) where: Base-Base interactions energy: -611.957 where: short stacking energy: -262.568 Base-Backbone interact. energy: 0.577 local terms energy: -257.608388 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -847.559625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.559625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.559625 (E_RNA) where: Base-Base interactions energy: -602.157 where: short stacking energy: -258.988 Base-Backbone interact. energy: -1.638 local terms energy: -243.765208 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -795.460015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.460015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.460015 (E_RNA) where: Base-Base interactions energy: -551.820 where: short stacking energy: -225.023 Base-Backbone interact. energy: -1.061 local terms energy: -242.579098 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -789.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.060664 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -216.015 Base-Backbone interact. energy: -0.720 local terms energy: -247.681772 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -751.161609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.161609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.161609 (E_RNA) where: Base-Base interactions energy: -514.425 where: short stacking energy: -221.962 Base-Backbone interact. energy: -0.155 local terms energy: -236.581955 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -39.118 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -685.699064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.699064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.699064 (E_RNA) where: Base-Base interactions energy: -449.951 where: short stacking energy: -197.787 Base-Backbone interact. energy: -1.246 local terms energy: -234.502339 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -418.251162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.251162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.251162 (E_RNA) where: Base-Base interactions energy: -262.356 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.853 local terms energy: -155.042731 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -308.663543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.663543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.663543 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -99.652 Base-Backbone interact. energy: -0.315 local terms energy: -157.858265 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -201.416029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.416029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.416029 (E_RNA) where: Base-Base interactions energy: -65.569 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.182 local terms energy: -135.664857 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -901.729746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.729746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.729746 (E_RNA) where: Base-Base interactions energy: -635.339 where: short stacking energy: -262.921 Base-Backbone interact. energy: -2.869 local terms energy: -263.521831 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -76.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -876.407459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.407459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.407459 (E_RNA) where: Base-Base interactions energy: -605.227 where: short stacking energy: -255.906 Base-Backbone interact. energy: -1.156 local terms energy: -270.024626 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -78.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -857.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.192103 (E_RNA) where: Base-Base interactions energy: -603.174 where: short stacking energy: -242.679 Base-Backbone interact. energy: -2.400 local terms energy: -251.618699 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -801.624130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.624130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.624130 (E_RNA) where: Base-Base interactions energy: -555.627 where: short stacking energy: -238.568 Base-Backbone interact. energy: -1.821 local terms energy: -244.176581 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -798.128060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.128060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.128060 (E_RNA) where: Base-Base interactions energy: -553.890 where: short stacking energy: -230.091 Base-Backbone interact. energy: -1.877 local terms energy: -242.361307 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -762.985799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.985799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.985799 (E_RNA) where: Base-Base interactions energy: -541.685 where: short stacking energy: -240.888 Base-Backbone interact. energy: -1.799 local terms energy: -219.501904 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -67.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -683.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.534126 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -197.223 Base-Backbone interact. energy: -0.955 local terms energy: -207.002464 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -422.136539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.136539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.136539 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -126.008 Base-Backbone interact. energy: 1.002 local terms energy: -176.917376 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -275.461784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.461784 (E_RNA) where: Base-Base interactions energy: -132.392 where: short stacking energy: -72.110 Base-Backbone interact. energy: -1.527 local terms energy: -141.542729 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -194.352285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.352285 (E_RNA) where: Base-Base interactions energy: -73.289 where: short stacking energy: -44.488 Base-Backbone interact. energy: 3.376 local terms energy: -124.439593 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: 9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -891.772380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.772380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.772380 (E_RNA) where: Base-Base interactions energy: -632.986 where: short stacking energy: -261.191 Base-Backbone interact. energy: -1.651 local terms energy: -257.135906 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -867.057096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.057096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.057096 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -258.386 Base-Backbone interact. energy: -0.513 local terms energy: -253.670235 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -80.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -842.936326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.936326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.936326 (E_RNA) where: Base-Base interactions energy: -596.581 where: short stacking energy: -244.858 Base-Backbone interact. energy: 0.677 local terms energy: -247.032432 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -76.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -796.550362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.550362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.550362 (E_RNA) where: Base-Base interactions energy: -543.600 where: short stacking energy: -230.159 Base-Backbone interact. energy: -1.868 local terms energy: -251.082613 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -766.835591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.835591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.835591 (E_RNA) where: Base-Base interactions energy: -548.079 where: short stacking energy: -226.027 Base-Backbone interact. energy: -0.297 local terms energy: -218.459883 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -767.295800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.295800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.295800 (E_RNA) where: Base-Base interactions energy: -538.848 where: short stacking energy: -219.802 Base-Backbone interact. energy: -0.387 local terms energy: -228.061252 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -660.021908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.021908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.021908 (E_RNA) where: Base-Base interactions energy: -458.240 where: short stacking energy: -191.782 Base-Backbone interact. energy: -1.590 local terms energy: -200.192127 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -415.169484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.169484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.169484 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -135.797 Base-Backbone interact. energy: -0.731 local terms energy: -165.882452 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -305.828767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.828767 (E_RNA) where: Base-Base interactions energy: -169.465 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.775 local terms energy: -135.589421 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -207.249816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.249816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.249816 (E_RNA) where: Base-Base interactions energy: -83.660 where: short stacking energy: -74.235 Base-Backbone interact. energy: 0.341 local terms energy: -123.930052 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -898.130005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.130005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.130005 (E_RNA) where: Base-Base interactions energy: -635.337 where: short stacking energy: -261.622 Base-Backbone interact. energy: -0.278 local terms energy: -262.515055 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -847.188004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.188004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.188004 (E_RNA) where: Base-Base interactions energy: -587.605 where: short stacking energy: -238.978 Base-Backbone interact. energy: -2.568 local terms energy: -257.014929 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -842.205602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.205602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.205602 (E_RNA) where: Base-Base interactions energy: -610.438 where: short stacking energy: -265.523 Base-Backbone interact. energy: -0.220 local terms energy: -231.547555 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -75.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -788.841382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.841382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.841382 (E_RNA) where: Base-Base interactions energy: -538.000 where: short stacking energy: -236.160 Base-Backbone interact. energy: -1.937 local terms energy: -248.904064 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -753.434766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.434766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.434766 (E_RNA) where: Base-Base interactions energy: -526.696 where: short stacking energy: -223.139 Base-Backbone interact. energy: -0.196 local terms energy: -226.543054 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -760.278058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.278058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.278058 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -217.069 Base-Backbone interact. energy: -1.706 local terms energy: -232.371066 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -673.773231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.773231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773231 (E_RNA) where: Base-Base interactions energy: -465.155 where: short stacking energy: -202.521 Base-Backbone interact. energy: -0.481 local terms energy: -208.137126 where: bonds (distance) C4'-P energy: -35.647 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -432.562726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.562726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.562726 (E_RNA) where: Base-Base interactions energy: -245.976 where: short stacking energy: -114.749 Base-Backbone interact. energy: -2.975 local terms energy: -183.611812 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -293.314235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314235 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -88.487 Base-Backbone interact. energy: 1.946 local terms energy: -133.451724 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -195.992367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.992367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.992367 (E_RNA) where: Base-Base interactions energy: -71.395 where: short stacking energy: -51.065 Base-Backbone interact. energy: -0.809 local terms energy: -123.788486 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -893.493469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.493469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.493469 (E_RNA) where: Base-Base interactions energy: -628.431 where: short stacking energy: -251.235 Base-Backbone interact. energy: -0.708 local terms energy: -264.354925 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -78.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -843.456850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.456850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.456850 (E_RNA) where: Base-Base interactions energy: -599.236 where: short stacking energy: -255.282 Base-Backbone interact. energy: -1.039 local terms energy: -243.181395 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -851.439921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.439921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.439921 (E_RNA) where: Base-Base interactions energy: -592.806 where: short stacking energy: -254.003 Base-Backbone interact. energy: 1.050 local terms energy: -259.684338 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -786.706299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.706299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.706299 (E_RNA) where: Base-Base interactions energy: -542.007 where: short stacking energy: -230.178 Base-Backbone interact. energy: -2.128 local terms energy: -242.571281 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -796.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.750788 (E_RNA) where: Base-Base interactions energy: -538.997 where: short stacking energy: -235.056 Base-Backbone interact. energy: -0.976 local terms energy: -256.777320 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -76.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -777.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.755232 (E_RNA) where: Base-Base interactions energy: -545.945 where: short stacking energy: -234.775 Base-Backbone interact. energy: -1.453 local terms energy: -230.357039 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -76.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -672.932624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.932624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.932624 (E_RNA) where: Base-Base interactions energy: -462.652 where: short stacking energy: -196.646 Base-Backbone interact. energy: -0.309 local terms energy: -209.971448 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -400.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.615898 (E_RNA) where: Base-Base interactions energy: -233.111 where: short stacking energy: -128.076 Base-Backbone interact. energy: 0.450 local terms energy: -167.954192 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -299.749402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.749402 (E_RNA) where: Base-Base interactions energy: -153.199 where: short stacking energy: -87.835 Base-Backbone interact. energy: -2.268 local terms energy: -144.282701 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -209.267606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.267606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.267606 (E_RNA) where: Base-Base interactions energy: -74.712 where: short stacking energy: -62.990 Base-Backbone interact. energy: -0.391 local terms energy: -134.164082 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -889.914755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.914755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.914755 (E_RNA) where: Base-Base interactions energy: -643.039 where: short stacking energy: -249.492 Base-Backbone interact. energy: -0.472 local terms energy: -246.403227 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -841.328073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.328073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.328073 (E_RNA) where: Base-Base interactions energy: -577.602 where: short stacking energy: -239.989 Base-Backbone interact. energy: -0.602 local terms energy: -263.123536 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -842.750477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.750477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.750477 (E_RNA) where: Base-Base interactions energy: -586.920 where: short stacking energy: -255.220 Base-Backbone interact. energy: 0.615 local terms energy: -256.444852 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -800.871340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.871340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.871340 (E_RNA) where: Base-Base interactions energy: -559.241 where: short stacking energy: -234.534 Base-Backbone interact. energy: -0.943 local terms energy: -240.687161 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -71.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -765.149702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.149702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.149702 (E_RNA) where: Base-Base interactions energy: -528.154 where: short stacking energy: -230.054 Base-Backbone interact. energy: -0.953 local terms energy: -236.043043 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.869 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -762.231925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.231925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.231925 (E_RNA) where: Base-Base interactions energy: -526.130 where: short stacking energy: -206.797 Base-Backbone interact. energy: -0.214 local terms energy: -235.888422 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -49.255 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -591.939982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939982 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -172.356 Base-Backbone interact. energy: 1.718 local terms energy: -206.061074 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -417.626715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.626715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.626715 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.714 local terms energy: -165.920984 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -282.126443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.126443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126443 (E_RNA) where: Base-Base interactions energy: -136.488 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.464 local terms energy: -145.174769 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -208.333997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.333997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.333997 (E_RNA) where: Base-Base interactions energy: -81.710 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.804 local terms energy: -125.820743 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: 6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -895.713749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.713749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.713749 (E_RNA) where: Base-Base interactions energy: -643.554 where: short stacking energy: -257.674 Base-Backbone interact. energy: -0.988 local terms energy: -251.171073 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -837.323367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.323367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.323367 (E_RNA) where: Base-Base interactions energy: -586.145 where: short stacking energy: -244.674 Base-Backbone interact. energy: -0.858 local terms energy: -250.320651 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -67.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -843.705447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.705447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.705447 (E_RNA) where: Base-Base interactions energy: -578.685 where: short stacking energy: -250.935 Base-Backbone interact. energy: -2.294 local terms energy: -262.726664 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -813.622439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.622439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.622439 (E_RNA) where: Base-Base interactions energy: -566.077 where: short stacking energy: -236.991 Base-Backbone interact. energy: -1.000 local terms energy: -246.544970 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -772.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.203920 (E_RNA) where: Base-Base interactions energy: -537.388 where: short stacking energy: -237.069 Base-Backbone interact. energy: -0.415 local terms energy: -234.401687 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -763.281899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.281899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.281899 (E_RNA) where: Base-Base interactions energy: -532.324 where: short stacking energy: -218.838 Base-Backbone interact. energy: -0.312 local terms energy: -230.646227 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -595.062260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062260 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -175.318 Base-Backbone interact. energy: 0.611 local terms energy: -201.699427 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -434.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.657728 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -123.834 Base-Backbone interact. energy: 2.005 local terms energy: -176.618748 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -315.813550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.813550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813550 (E_RNA) where: Base-Base interactions energy: -168.598 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.970 local terms energy: -146.245832 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -208.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.836778 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.315 local terms energy: -136.176161 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -877.801079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.801079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.801079 (E_RNA) where: Base-Base interactions energy: -618.358 where: short stacking energy: -248.349 Base-Backbone interact. energy: -1.498 local terms energy: -257.945308 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -853.455458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.455458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.455458 (E_RNA) where: Base-Base interactions energy: -583.389 where: short stacking energy: -250.326 Base-Backbone interact. energy: -1.652 local terms energy: -268.415023 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -76.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -853.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.210611 (E_RNA) where: Base-Base interactions energy: -589.929 where: short stacking energy: -255.661 Base-Backbone interact. energy: -1.039 local terms energy: -262.242935 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -77.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -821.153490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.153490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.153490 (E_RNA) where: Base-Base interactions energy: -561.693 where: short stacking energy: -235.759 Base-Backbone interact. energy: -1.110 local terms energy: -258.350592 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -773.023113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.023113 (E_RNA) where: Base-Base interactions energy: -558.759 where: short stacking energy: -230.810 Base-Backbone interact. energy: 2.145 local terms energy: -216.409300 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -751.475373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.475373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.475373 (E_RNA) where: Base-Base interactions energy: -514.194 where: short stacking energy: -213.908 Base-Backbone interact. energy: -0.535 local terms energy: -236.746529 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -603.023694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023694 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.309 local terms energy: -199.423915 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -380.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.711568 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -100.094 Base-Backbone interact. energy: -1.511 local terms energy: -181.868960 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -295.529494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.529494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.529494 (E_RNA) where: Base-Base interactions energy: -164.165 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.753 local terms energy: -130.611285 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -192.904585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.904585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.904585 (E_RNA) where: Base-Base interactions energy: -63.692 where: short stacking energy: -57.556 Base-Backbone interact. energy: 1.263 local terms energy: -130.475144 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: 2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -879.834025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.834025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.834025 (E_RNA) where: Base-Base interactions energy: -616.132 where: short stacking energy: -255.362 Base-Backbone interact. energy: -0.721 local terms energy: -262.980703 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -869.289658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.289658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.289658 (E_RNA) where: Base-Base interactions energy: -613.026 where: short stacking energy: -253.226 Base-Backbone interact. energy: -0.836 local terms energy: -255.428195 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -54.862 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -854.446651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.446651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.446651 (E_RNA) where: Base-Base interactions energy: -598.716 where: short stacking energy: -248.972 Base-Backbone interact. energy: -1.505 local terms energy: -254.225180 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -818.142289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.142289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.142289 (E_RNA) where: Base-Base interactions energy: -564.138 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.057 local terms energy: -252.947609 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -766.125591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.125591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.125591 (E_RNA) where: Base-Base interactions energy: -537.949 where: short stacking energy: -227.484 Base-Backbone interact. energy: 0.915 local terms energy: -229.091856 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -70.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -752.939493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.939493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.939493 (E_RNA) where: Base-Base interactions energy: -520.255 where: short stacking energy: -225.273 Base-Backbone interact. energy: -0.176 local terms energy: -232.509119 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -592.708431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708431 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -179.023 Base-Backbone interact. energy: -2.016 local terms energy: -199.499879 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -357.976441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.976441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976441 (E_RNA) where: Base-Base interactions energy: -191.027 where: short stacking energy: -104.308 Base-Backbone interact. energy: -1.096 local terms energy: -165.853217 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -284.662195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.662195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.662195 (E_RNA) where: Base-Base interactions energy: -144.035 where: short stacking energy: -86.649 Base-Backbone interact. energy: 1.307 local terms energy: -141.933942 where: bonds (distance) C4'-P energy: -34.803 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -185.290552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.290552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.290552 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -38.988 Base-Backbone interact. energy: -1.183 local terms energy: -114.477869 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: 18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -897.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.227111 (E_RNA) where: Base-Base interactions energy: -627.890 where: short stacking energy: -257.141 Base-Backbone interact. energy: -1.538 local terms energy: -267.799422 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -875.114808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.114808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.114808 (E_RNA) where: Base-Base interactions energy: -610.118 where: short stacking energy: -246.279 Base-Backbone interact. energy: -2.158 local terms energy: -262.839311 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -848.076956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.076956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.076956 (E_RNA) where: Base-Base interactions energy: -594.549 where: short stacking energy: -247.616 Base-Backbone interact. energy: -0.486 local terms energy: -253.042004 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -820.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.049552 (E_RNA) where: Base-Base interactions energy: -564.717 where: short stacking energy: -241.139 Base-Backbone interact. energy: -2.467 local terms energy: -252.864809 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -73.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -778.917423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.917423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.917423 (E_RNA) where: Base-Base interactions energy: -537.757 where: short stacking energy: -222.537 Base-Backbone interact. energy: -0.109 local terms energy: -241.050703 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -741.579397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.579397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.579397 (E_RNA) where: Base-Base interactions energy: -503.147 where: short stacking energy: -219.338 Base-Backbone interact. energy: -0.041 local terms energy: -238.390964 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -643.786807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.786807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.786807 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -183.923 Base-Backbone interact. energy: -1.368 local terms energy: -199.680499 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -330.796412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.796412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.796412 (E_RNA) where: Base-Base interactions energy: -176.043 where: short stacking energy: -108.306 Base-Backbone interact. energy: -1.028 local terms energy: -153.725698 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -334.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.819450 (E_RNA) where: Base-Base interactions energy: -176.269 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.915 local terms energy: -157.635312 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -203.145466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.145466 (E_RNA) where: Base-Base interactions energy: -66.059 where: short stacking energy: -55.759 Base-Backbone interact. energy: -1.019 local terms energy: -136.067841 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -877.483963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.483963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.483963 (E_RNA) where: Base-Base interactions energy: -612.220 where: short stacking energy: -256.716 Base-Backbone interact. energy: -2.449 local terms energy: -262.815092 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -76.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -883.289004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.289004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.289004 (E_RNA) where: Base-Base interactions energy: -630.440 where: short stacking energy: -248.656 Base-Backbone interact. energy: -0.650 local terms energy: -252.199038 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -815.919240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.919240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.919240 (E_RNA) where: Base-Base interactions energy: -580.319 where: short stacking energy: -244.671 Base-Backbone interact. energy: -0.440 local terms energy: -235.159777 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -824.558410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.558410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.558410 (E_RNA) where: Base-Base interactions energy: -562.288 where: short stacking energy: -236.131 Base-Backbone interact. energy: -0.196 local terms energy: -262.073948 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -71.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -767.850600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.850600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.850600 (E_RNA) where: Base-Base interactions energy: -552.125 where: short stacking energy: -230.606 Base-Backbone interact. energy: -0.783 local terms energy: -214.942805 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -64.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -775.630148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.630148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.630148 (E_RNA) where: Base-Base interactions energy: -534.244 where: short stacking energy: -226.424 Base-Backbone interact. energy: -1.614 local terms energy: -239.772918 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -71.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -632.220775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.220775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.220775 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -191.034 Base-Backbone interact. energy: -0.830 local terms energy: -212.947477 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -326.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.540855 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -94.238 Base-Backbone interact. energy: -1.217 local terms energy: -138.046996 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -228.733398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.733398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.733398 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -85.513 Base-Backbone interact. energy: 1.932 local terms energy: -140.244265 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -293.364174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.364174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.364174 (E_RNA) where: Base-Base interactions energy: -158.510 where: short stacking energy: -85.451 Base-Backbone interact. energy: -1.437 local terms energy: -133.416659 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -869.881814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.881814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.881814 (E_RNA) where: Base-Base interactions energy: -605.597 where: short stacking energy: -251.524 Base-Backbone interact. energy: -1.150 local terms energy: -263.134818 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -74.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -870.136825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.136825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.136825 (E_RNA) where: Base-Base interactions energy: -617.096 where: short stacking energy: -248.302 Base-Backbone interact. energy: -0.660 local terms energy: -252.380719 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -840.354647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.354647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.354647 (E_RNA) where: Base-Base interactions energy: -584.590 where: short stacking energy: -270.968 Base-Backbone interact. energy: -0.606 local terms energy: -255.157915 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -841.754204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.754204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.754204 (E_RNA) where: Base-Base interactions energy: -587.712 where: short stacking energy: -249.451 Base-Backbone interact. energy: -0.377 local terms energy: -253.665481 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -81.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -787.431867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.431867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.431867 (E_RNA) where: Base-Base interactions energy: -557.704 where: short stacking energy: -231.014 Base-Backbone interact. energy: -0.076 local terms energy: -229.652075 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -759.461719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.461719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.461719 (E_RNA) where: Base-Base interactions energy: -531.184 where: short stacking energy: -219.558 Base-Backbone interact. energy: -0.347 local terms energy: -227.930339 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -617.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.984997 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -178.331 Base-Backbone interact. energy: -1.383 local terms energy: -205.502850 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -330.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.713474 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -103.617 Base-Backbone interact. energy: 0.040 local terms energy: -171.280832 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -205.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.794623 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -64.939 Base-Backbone interact. energy: 0.987 local terms energy: -135.511861 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -270.981929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.981929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.981929 (E_RNA) where: Base-Base interactions energy: -126.321 where: short stacking energy: -68.943 Base-Backbone interact. energy: -1.187 local terms energy: -143.473252 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -885.333591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.333591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.333591 (E_RNA) where: Base-Base interactions energy: -626.216 where: short stacking energy: -253.857 Base-Backbone interact. energy: -2.667 local terms energy: -256.451008 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -851.565667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.565667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.565667 (E_RNA) where: Base-Base interactions energy: -589.707 where: short stacking energy: -240.733 Base-Backbone interact. energy: -3.266 local terms energy: -258.592777 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -74.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -865.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.653371 (E_RNA) where: Base-Base interactions energy: -612.251 where: short stacking energy: -257.294 Base-Backbone interact. energy: -1.750 local terms energy: -251.652566 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -823.279524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.279524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.279524 (E_RNA) where: Base-Base interactions energy: -571.666 where: short stacking energy: -249.096 Base-Backbone interact. energy: -1.622 local terms energy: -249.991740 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -771.219763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.219763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.219763 (E_RNA) where: Base-Base interactions energy: -538.867 where: short stacking energy: -224.673 Base-Backbone interact. energy: -0.360 local terms energy: -231.993396 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -67.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -742.346835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.346835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.346835 (E_RNA) where: Base-Base interactions energy: -518.399 where: short stacking energy: -215.229 Base-Backbone interact. energy: -1.071 local terms energy: -222.877128 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -599.161311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161311 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -172.413 Base-Backbone interact. energy: -2.087 local terms energy: -191.119002 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -315.726729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.726729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.726729 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -106.046 Base-Backbone interact. energy: 0.113 local terms energy: -147.580842 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -276.768583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.768583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.768583 (E_RNA) where: Base-Base interactions energy: -135.013 where: short stacking energy: -85.921 Base-Backbone interact. energy: -0.676 local terms energy: -141.079489 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -201.736998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.736998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736998 (E_RNA) where: Base-Base interactions energy: -77.726 where: short stacking energy: -53.085 Base-Backbone interact. energy: 2.250 local terms energy: -126.260287 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: 6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -886.202237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.202237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.202237 (E_RNA) where: Base-Base interactions energy: -606.716 where: short stacking energy: -254.827 Base-Backbone interact. energy: -2.130 local terms energy: -277.355965 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -877.040807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.040807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.040807 (E_RNA) where: Base-Base interactions energy: -618.130 where: short stacking energy: -261.018 Base-Backbone interact. energy: -0.475 local terms energy: -258.435611 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -845.680491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.680491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.680491 (E_RNA) where: Base-Base interactions energy: -601.556 where: short stacking energy: -242.241 Base-Backbone interact. energy: -1.086 local terms energy: -243.038541 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -814.700746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.700746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.700746 (E_RNA) where: Base-Base interactions energy: -561.572 where: short stacking energy: -232.673 Base-Backbone interact. energy: -2.303 local terms energy: -250.825943 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -796.756655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.756655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.756655 (E_RNA) where: Base-Base interactions energy: -562.175 where: short stacking energy: -247.392 Base-Backbone interact. energy: -0.614 local terms energy: -233.966946 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -72.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -762.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.789507 (E_RNA) where: Base-Base interactions energy: -537.547 where: short stacking energy: -208.414 Base-Backbone interact. energy: -0.336 local terms energy: -224.907393 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -641.751948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.751948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751948 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -187.635 Base-Backbone interact. energy: -2.138 local terms energy: -207.473625 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -368.119227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.119227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.119227 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -113.064 Base-Backbone interact. energy: 1.270 local terms energy: -173.654068 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -237.625009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.625009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.625009 (E_RNA) where: Base-Base interactions energy: -102.668 where: short stacking energy: -62.789 Base-Backbone interact. energy: -2.291 local terms energy: -132.666610 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -202.474092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.474092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.474092 (E_RNA) where: Base-Base interactions energy: -72.729 where: short stacking energy: -60.649 Base-Backbone interact. energy: -1.829 local terms energy: -127.916184 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: 12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -894.751734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.751734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.751734 (E_RNA) where: Base-Base interactions energy: -627.420 where: short stacking energy: -263.222 Base-Backbone interact. energy: -0.168 local terms energy: -267.164355 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -875.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.929457 (E_RNA) where: Base-Base interactions energy: -628.128 where: short stacking energy: -257.859 Base-Backbone interact. energy: -1.115 local terms energy: -246.686388 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -72.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -824.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.008526 (E_RNA) where: Base-Base interactions energy: -568.790 where: short stacking energy: -239.121 Base-Backbone interact. energy: -0.628 local terms energy: -254.590647 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -835.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.036505 (E_RNA) where: Base-Base interactions energy: -589.493 where: short stacking energy: -243.728 Base-Backbone interact. energy: -0.304 local terms energy: -245.239502 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -791.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.779325 (E_RNA) where: Base-Base interactions energy: -558.979 where: short stacking energy: -232.193 Base-Backbone interact. energy: -0.896 local terms energy: -231.904321 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -759.871939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.871939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.871939 (E_RNA) where: Base-Base interactions energy: -540.619 where: short stacking energy: -215.669 Base-Backbone interact. energy: -0.575 local terms energy: -218.678200 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -638.388272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.388272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.388272 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.569 local terms energy: -215.478870 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -364.625363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.625363 (E_RNA) where: Base-Base interactions energy: -205.862 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.765 local terms energy: -157.998091 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -218.321858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321858 (E_RNA) where: Base-Base interactions energy: -66.768 where: short stacking energy: -61.284 Base-Backbone interact. energy: -1.406 local terms energy: -150.147318 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -219.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.588054 (E_RNA) where: Base-Base interactions energy: -79.382 where: short stacking energy: -70.841 Base-Backbone interact. energy: -1.318 local terms energy: -138.888038 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -883.078777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.078777 (E_RNA) where: Base-Base interactions energy: -617.743 where: short stacking energy: -262.654 Base-Backbone interact. energy: -0.501 local terms energy: -264.834890 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -81.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -880.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.482239 (E_RNA) where: Base-Base interactions energy: -628.684 where: short stacking energy: -250.891 Base-Backbone interact. energy: -0.857 local terms energy: -250.941954 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -791.387341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.387341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.387341 (E_RNA) where: Base-Base interactions energy: -564.539 where: short stacking energy: -236.237 Base-Backbone interact. energy: -1.256 local terms energy: -225.592172 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -816.188857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.188857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.188857 (E_RNA) where: Base-Base interactions energy: -574.501 where: short stacking energy: -236.433 Base-Backbone interact. energy: -0.453 local terms energy: -241.235216 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -785.660979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.660979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.660979 (E_RNA) where: Base-Base interactions energy: -542.046 where: short stacking energy: -233.712 Base-Backbone interact. energy: -0.359 local terms energy: -243.256176 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -754.070364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.070364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.070364 (E_RNA) where: Base-Base interactions energy: -529.128 where: short stacking energy: -217.480 Base-Backbone interact. energy: -0.529 local terms energy: -224.413470 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -669.406553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.406553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406553 (E_RNA) where: Base-Base interactions energy: -454.391 where: short stacking energy: -203.869 Base-Backbone interact. energy: -0.433 local terms energy: -214.582872 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -382.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.677404 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.282 local terms energy: -149.984363 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -221.102673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.102673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.102673 (E_RNA) where: Base-Base interactions energy: -77.063 where: short stacking energy: -61.984 Base-Backbone interact. energy: 0.492 local terms energy: -144.532000 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -200.600797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.600797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.600797 (E_RNA) where: Base-Base interactions energy: -78.380 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.422 local terms energy: -121.799727 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -884.319534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.319534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.319534 (E_RNA) where: Base-Base interactions energy: -613.427 where: short stacking energy: -262.724 Base-Backbone interact. energy: -0.047 local terms energy: -270.845455 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -78.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -874.654875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.654875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.654875 (E_RNA) where: Base-Base interactions energy: -620.504 where: short stacking energy: -238.734 Base-Backbone interact. energy: -1.140 local terms energy: -253.010844 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -71.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -818.431100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.431100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.431100 (E_RNA) where: Base-Base interactions energy: -587.347 where: short stacking energy: -232.804 Base-Backbone interact. energy: -0.409 local terms energy: -230.675162 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -791.706416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.706416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.706416 (E_RNA) where: Base-Base interactions energy: -543.319 where: short stacking energy: -228.761 Base-Backbone interact. energy: -0.324 local terms energy: -248.063261 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -782.800044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.800044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.800044 (E_RNA) where: Base-Base interactions energy: -547.431 where: short stacking energy: -227.308 Base-Backbone interact. energy: 1.300 local terms energy: -236.668623 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -723.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.389727 (E_RNA) where: Base-Base interactions energy: -499.393 where: short stacking energy: -211.504 Base-Backbone interact. energy: -0.934 local terms energy: -223.062063 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -632.833123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.833123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.833123 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -177.073 Base-Backbone interact. energy: -0.226 local terms energy: -220.034841 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -371.221551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221551 (E_RNA) where: Base-Base interactions energy: -204.532 where: short stacking energy: -128.247 Base-Backbone interact. energy: 1.171 local terms energy: -167.860975 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -226.650987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.650987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.650987 (E_RNA) where: Base-Base interactions energy: -101.757 where: short stacking energy: -50.175 Base-Backbone interact. energy: 5.104 local terms energy: -129.997303 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: 15.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -196.902174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.902174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.902174 (E_RNA) where: Base-Base interactions energy: -65.537 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.893 local terms energy: -130.472217 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -897.249732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.249732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.249732 (E_RNA) where: Base-Base interactions energy: -625.217 where: short stacking energy: -273.544 Base-Backbone interact. energy: -0.331 local terms energy: -271.702186 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -877.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.068835 (E_RNA) where: Base-Base interactions energy: -624.902 where: short stacking energy: -251.856 Base-Backbone interact. energy: -1.278 local terms energy: -250.888759 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -72.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -835.001320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.001320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.001320 (E_RNA) where: Base-Base interactions energy: -597.011 where: short stacking energy: -249.369 Base-Backbone interact. energy: -2.078 local terms energy: -235.911604 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -780.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.468707 (E_RNA) where: Base-Base interactions energy: -545.441 where: short stacking energy: -231.398 Base-Backbone interact. energy: 1.087 local terms energy: -236.114648 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -790.742451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.742451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.742451 (E_RNA) where: Base-Base interactions energy: -555.955 where: short stacking energy: -235.431 Base-Backbone interact. energy: -2.057 local terms energy: -232.730301 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -769.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.489710 (E_RNA) where: Base-Base interactions energy: -539.010 where: short stacking energy: -217.344 Base-Backbone interact. energy: -1.144 local terms energy: -229.335367 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -634.813251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.813251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813251 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -187.768 Base-Backbone interact. energy: -1.412 local terms energy: -198.820510 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -404.358170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.358170 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.803 local terms energy: -162.200693 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -220.183159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.183159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.183159 (E_RNA) where: Base-Base interactions energy: -79.051 where: short stacking energy: -72.360 Base-Backbone interact. energy: 0.426 local terms energy: -141.557833 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -38.215 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -205.740319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.740319 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.365 local terms energy: -127.285286 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -885.014749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.014749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.014749 (E_RNA) where: Base-Base interactions energy: -617.686 where: short stacking energy: -275.453 Base-Backbone interact. energy: -1.224 local terms energy: -266.104335 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -81.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -859.267221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.267221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.267221 (E_RNA) where: Base-Base interactions energy: -617.497 where: short stacking energy: -252.629 Base-Backbone interact. energy: -1.205 local terms energy: -240.565610 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -72.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -843.105735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.105735 (E_RNA) where: Base-Base interactions energy: -593.646 where: short stacking energy: -245.451 Base-Backbone interact. energy: 0.103 local terms energy: -249.562590 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -69.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -787.977227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.977227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.977227 (E_RNA) where: Base-Base interactions energy: -550.540 where: short stacking energy: -231.954 Base-Backbone interact. energy: -0.391 local terms energy: -237.045787 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -784.997839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.997839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.997839 (E_RNA) where: Base-Base interactions energy: -547.463 where: short stacking energy: -230.804 Base-Backbone interact. energy: -0.120 local terms energy: -237.414325 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -75.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -767.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.243664 (E_RNA) where: Base-Base interactions energy: -539.807 where: short stacking energy: -216.930 Base-Backbone interact. energy: -0.747 local terms energy: -226.690301 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -61.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -625.590629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.590629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.590629 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -194.023 Base-Backbone interact. energy: 0.013 local terms energy: -212.223244 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -402.593614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.593614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.593614 (E_RNA) where: Base-Base interactions energy: -244.088 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.378 local terms energy: -158.127778 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -206.217220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.217220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.217220 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.501 local terms energy: -141.073957 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -210.318997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.318997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.318997 (E_RNA) where: Base-Base interactions energy: -97.092 where: short stacking energy: -57.536 Base-Backbone interact. energy: -1.837 local terms energy: -111.389458 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: 12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -889.612183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.612183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.612183 (E_RNA) where: Base-Base interactions energy: -621.427 where: short stacking energy: -273.546 Base-Backbone interact. energy: -0.441 local terms energy: -267.744698 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -870.509893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.509893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.509893 (E_RNA) where: Base-Base interactions energy: -604.562 where: short stacking energy: -251.607 Base-Backbone interact. energy: -1.036 local terms energy: -264.912453 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -859.569034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.569034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.569034 (E_RNA) where: Base-Base interactions energy: -609.986 where: short stacking energy: -253.858 Base-Backbone interact. energy: -0.464 local terms energy: -249.119723 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -73.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -778.752576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.752576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.752576 (E_RNA) where: Base-Base interactions energy: -527.000 where: short stacking energy: -218.656 Base-Backbone interact. energy: -1.144 local terms energy: -250.608478 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -797.255137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.255137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.255137 (E_RNA) where: Base-Base interactions energy: -554.914 where: short stacking energy: -228.131 Base-Backbone interact. energy: -1.667 local terms energy: -240.674910 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -768.573686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.573686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.573686 (E_RNA) where: Base-Base interactions energy: -530.986 where: short stacking energy: -224.033 Base-Backbone interact. energy: -0.289 local terms energy: -237.298196 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -586.592419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592419 (E_RNA) where: Base-Base interactions energy: -398.076 where: short stacking energy: -177.258 Base-Backbone interact. energy: 0.280 local terms energy: -188.795935 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -434.808240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.808240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.808240 (E_RNA) where: Base-Base interactions energy: -266.492 where: short stacking energy: -133.470 Base-Backbone interact. energy: -1.192 local terms energy: -167.123705 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -218.945010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.945010 (E_RNA) where: Base-Base interactions energy: -87.152 where: short stacking energy: -78.526 Base-Backbone interact. energy: 0.049 local terms energy: -131.842085 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -333.920880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.920880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.920880 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -86.679 Base-Backbone interact. energy: 0.583 local terms energy: -150.848171 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -881.233984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.233984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.233984 (E_RNA) where: Base-Base interactions energy: -626.384 where: short stacking energy: -264.248 Base-Backbone interact. energy: -0.099 local terms energy: -254.750848 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -878.624540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.624540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.624540 (E_RNA) where: Base-Base interactions energy: -616.122 where: short stacking energy: -256.213 Base-Backbone interact. energy: -1.022 local terms energy: -261.480282 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -75.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -837.669160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.669160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.669160 (E_RNA) where: Base-Base interactions energy: -587.628 where: short stacking energy: -242.810 Base-Backbone interact. energy: -0.521 local terms energy: -249.520140 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -789.969658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.969658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.969658 (E_RNA) where: Base-Base interactions energy: -544.300 where: short stacking energy: -225.603 Base-Backbone interact. energy: -2.259 local terms energy: -243.410236 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -71.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -789.815250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.815250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.815250 (E_RNA) where: Base-Base interactions energy: -552.588 where: short stacking energy: -228.535 Base-Backbone interact. energy: -0.954 local terms energy: -236.273042 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -769.518656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.518656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.518656 (E_RNA) where: Base-Base interactions energy: -527.031 where: short stacking energy: -238.145 Base-Backbone interact. energy: -0.434 local terms energy: -242.054208 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -73.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -612.097980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.097980 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -187.316 Base-Backbone interact. energy: -0.286 local terms energy: -190.543760 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -406.038969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.038969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.038969 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -125.577 Base-Backbone interact. energy: -1.911 local terms energy: -160.034709 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -399.327022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327022 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.466 local terms energy: -154.597229 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -211.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.395727 (E_RNA) where: Base-Base interactions energy: -89.932 where: short stacking energy: -71.213 Base-Backbone interact. energy: 0.231 local terms energy: -121.694505 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -853.453026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.453026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.453026 (E_RNA) where: Base-Base interactions energy: -598.507 where: short stacking energy: -255.764 Base-Backbone interact. energy: -0.102 local terms energy: -254.844365 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -875.836260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.836260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.836260 (E_RNA) where: Base-Base interactions energy: -618.642 where: short stacking energy: -247.819 Base-Backbone interact. energy: -2.078 local terms energy: -255.116531 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -851.740381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.740381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.740381 (E_RNA) where: Base-Base interactions energy: -609.224 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.595 local terms energy: -241.921279 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -816.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.924498 (E_RNA) where: Base-Base interactions energy: -573.187 where: short stacking energy: -249.912 Base-Backbone interact. energy: -1.104 local terms energy: -242.632940 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -771.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.171915 (E_RNA) where: Base-Base interactions energy: -532.405 where: short stacking energy: -225.758 Base-Backbone interact. energy: -1.790 local terms energy: -236.976402 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -775.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.159969 (E_RNA) where: Base-Base interactions energy: -538.955 where: short stacking energy: -231.800 Base-Backbone interact. energy: -0.918 local terms energy: -235.287336 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -591.844698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.844698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844698 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.874 local terms energy: -200.542964 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -451.205486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.205486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.205486 (E_RNA) where: Base-Base interactions energy: -272.522 where: short stacking energy: -139.810 Base-Backbone interact. energy: 0.990 local terms energy: -179.673435 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -30.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -377.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.161462 (E_RNA) where: Base-Base interactions energy: -231.929 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.618 local terms energy: -144.614797 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -215.002739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.002739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.002739 (E_RNA) where: Base-Base interactions energy: -62.025 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.422 local terms energy: -152.555594 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -890.341656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.341656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.341656 (E_RNA) where: Base-Base interactions energy: -626.519 where: short stacking energy: -247.943 Base-Backbone interact. energy: -0.425 local terms energy: -263.396791 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -852.741567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.741567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.741567 (E_RNA) where: Base-Base interactions energy: -588.045 where: short stacking energy: -251.757 Base-Backbone interact. energy: -0.942 local terms energy: -263.754646 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -836.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.195842 (E_RNA) where: Base-Base interactions energy: -586.276 where: short stacking energy: -247.938 Base-Backbone interact. energy: -0.973 local terms energy: -248.946759 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -71.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -822.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.446632 (E_RNA) where: Base-Base interactions energy: -564.702 where: short stacking energy: -242.981 Base-Backbone interact. energy: -0.534 local terms energy: -257.211224 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -78.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -783.846834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.846834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.846834 (E_RNA) where: Base-Base interactions energy: -553.929 where: short stacking energy: -241.305 Base-Backbone interact. energy: -1.753 local terms energy: -228.164808 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -67.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -734.106562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.106562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.106562 (E_RNA) where: Base-Base interactions energy: -518.165 where: short stacking energy: -212.663 Base-Backbone interact. energy: -0.297 local terms energy: -215.644894 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -595.712325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712325 (E_RNA) where: Base-Base interactions energy: -406.775 where: short stacking energy: -176.424 Base-Backbone interact. energy: 0.459 local terms energy: -189.396958 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -505.386186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.386186 (E_RNA) where: Base-Base interactions energy: -306.404 where: short stacking energy: -135.208 Base-Backbone interact. energy: 0.535 local terms energy: -199.517228 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -388.150444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.150444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.150444 (E_RNA) where: Base-Base interactions energy: -242.608 where: short stacking energy: -122.956 Base-Backbone interact. energy: -0.550 local terms energy: -144.992139 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -203.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291377 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -65.179 Base-Backbone interact. energy: 3.360 local terms energy: -136.864311 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -886.105472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.105472 (E_RNA) where: Base-Base interactions energy: -626.574 where: short stacking energy: -266.096 Base-Backbone interact. energy: -0.620 local terms energy: -258.911660 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -76.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -843.869302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.869302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.869302 (E_RNA) where: Base-Base interactions energy: -598.718 where: short stacking energy: -249.556 Base-Backbone interact. energy: -1.282 local terms energy: -243.868823 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -838.924918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.924918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.924918 (E_RNA) where: Base-Base interactions energy: -593.746 where: short stacking energy: -250.483 Base-Backbone interact. energy: -0.350 local terms energy: -244.828070 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -77.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -792.043525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.043525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.043525 (E_RNA) where: Base-Base interactions energy: -555.915 where: short stacking energy: -236.649 Base-Backbone interact. energy: -1.048 local terms energy: -235.080569 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -800.236604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.236604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.236604 (E_RNA) where: Base-Base interactions energy: -546.350 where: short stacking energy: -235.605 Base-Backbone interact. energy: -0.990 local terms energy: -252.897399 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -744.608904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.608904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.608904 (E_RNA) where: Base-Base interactions energy: -510.266 where: short stacking energy: -209.405 Base-Backbone interact. energy: -1.449 local terms energy: -232.893561 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -582.020922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.020922 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.504 local terms energy: -215.174512 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -504.823973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.823973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823973 (E_RNA) where: Base-Base interactions energy: -318.013 where: short stacking energy: -136.247 Base-Backbone interact. energy: -1.917 local terms energy: -184.893949 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -402.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.129512 (E_RNA) where: Base-Base interactions energy: -225.098 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.814 local terms energy: -176.217030 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -199.884987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.884987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.884987 (E_RNA) where: Base-Base interactions energy: -64.645 where: short stacking energy: -62.109 Base-Backbone interact. energy: -2.003 local terms energy: -133.236468 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: 5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -894.978137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.978137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.978137 (E_RNA) where: Base-Base interactions energy: -638.024 where: short stacking energy: -259.465 Base-Backbone interact. energy: 0.046 local terms energy: -256.999201 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -848.961975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.961975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.961975 (E_RNA) where: Base-Base interactions energy: -597.515 where: short stacking energy: -244.386 Base-Backbone interact. energy: -2.050 local terms energy: -249.396183 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -824.834348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.834348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.834348 (E_RNA) where: Base-Base interactions energy: -574.505 where: short stacking energy: -241.652 Base-Backbone interact. energy: -1.081 local terms energy: -249.248453 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -820.220644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.220644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.220644 (E_RNA) where: Base-Base interactions energy: -565.320 where: short stacking energy: -232.351 Base-Backbone interact. energy: -0.221 local terms energy: -254.680423 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -795.649797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.649797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.649797 (E_RNA) where: Base-Base interactions energy: -569.623 where: short stacking energy: -249.028 Base-Backbone interact. energy: -0.315 local terms energy: -225.712250 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -78.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -739.844692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.844692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.844692 (E_RNA) where: Base-Base interactions energy: -498.736 where: short stacking energy: -214.059 Base-Backbone interact. energy: -1.324 local terms energy: -239.784068 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -636.264600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.264600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.264600 (E_RNA) where: Base-Base interactions energy: -426.855 where: short stacking energy: -189.530 Base-Backbone interact. energy: -0.984 local terms energy: -208.424841 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -463.023662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.023662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.023662 (E_RNA) where: Base-Base interactions energy: -275.633 where: short stacking energy: -142.390 Base-Backbone interact. energy: 1.229 local terms energy: -188.620022 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -408.920550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.920550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.920550 (E_RNA) where: Base-Base interactions energy: -234.578 where: short stacking energy: -120.407 Base-Backbone interact. energy: 0.251 local terms energy: -174.593739 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -214.237388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.237388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.237388 (E_RNA) where: Base-Base interactions energy: -81.127 where: short stacking energy: -54.991 Base-Backbone interact. energy: -0.803 local terms energy: -132.306901 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: 8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -898.604503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.604503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.604503 (E_RNA) where: Base-Base interactions energy: -636.396 where: short stacking energy: -261.069 Base-Backbone interact. energy: -1.047 local terms energy: -261.161033 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -836.865592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.865592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.865592 (E_RNA) where: Base-Base interactions energy: -596.552 where: short stacking energy: -242.578 Base-Backbone interact. energy: -0.155 local terms energy: -240.158848 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -820.024094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.024094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.024094 (E_RNA) where: Base-Base interactions energy: -567.688 where: short stacking energy: -237.599 Base-Backbone interact. energy: -1.016 local terms energy: -251.320310 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -817.532520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.532520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.532520 (E_RNA) where: Base-Base interactions energy: -561.755 where: short stacking energy: -235.870 Base-Backbone interact. energy: -0.711 local terms energy: -255.066743 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -789.455179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.455179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.455179 (E_RNA) where: Base-Base interactions energy: -545.780 where: short stacking energy: -219.277 Base-Backbone interact. energy: -0.158 local terms energy: -243.516521 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -755.314571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.314571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.314571 (E_RNA) where: Base-Base interactions energy: -532.837 where: short stacking energy: -221.327 Base-Backbone interact. energy: -1.337 local terms energy: -221.140587 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -631.310469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.310469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.310469 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -194.809 Base-Backbone interact. energy: -0.597 local terms energy: -207.306557 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -502.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.082356 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -146.187 Base-Backbone interact. energy: 0.820 local terms energy: -184.491250 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -421.060092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.060092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.060092 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -134.129 Base-Backbone interact. energy: -0.518 local terms energy: -153.867746 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -25.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -211.399499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.399499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.399499 (E_RNA) where: Base-Base interactions energy: -73.076 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.321 local terms energy: -138.001927 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -894.389787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.389787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.389787 (E_RNA) where: Base-Base interactions energy: -624.365 where: short stacking energy: -251.679 Base-Backbone interact. energy: -1.413 local terms energy: -268.611277 where: bonds (distance) C4'-P energy: -51.116 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -78.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -849.696933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.696933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.696933 (E_RNA) where: Base-Base interactions energy: -583.370 where: short stacking energy: -254.354 Base-Backbone interact. energy: -0.621 local terms energy: -265.706404 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -828.895858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.895858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.895858 (E_RNA) where: Base-Base interactions energy: -572.148 where: short stacking energy: -245.770 Base-Backbone interact. energy: 0.974 local terms energy: -257.721691 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -811.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.235571 (E_RNA) where: Base-Base interactions energy: -559.763 where: short stacking energy: -241.249 Base-Backbone interact. energy: -0.343 local terms energy: -251.130151 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -773.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.733579 (E_RNA) where: Base-Base interactions energy: -525.120 where: short stacking energy: -225.544 Base-Backbone interact. energy: -2.074 local terms energy: -246.539757 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -782.401727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.401727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401727 (E_RNA) where: Base-Base interactions energy: -548.058 where: short stacking energy: -228.052 Base-Backbone interact. energy: 0.817 local terms energy: -235.160258 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -638.454883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.454883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.454883 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -185.862 Base-Backbone interact. energy: -0.134 local terms energy: -210.783405 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -529.400382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.400382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.400382 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.494 local terms energy: -177.244189 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -407.942318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.942318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.942318 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -114.251 Base-Backbone interact. energy: 0.426 local terms energy: -158.963349 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -196.899725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.899725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.899725 (E_RNA) where: Base-Base interactions energy: -66.873 where: short stacking energy: -64.079 Base-Backbone interact. energy: -2.699 local terms energy: -127.327508 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -899.398361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.398361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.398361 (E_RNA) where: Base-Base interactions energy: -646.886 where: short stacking energy: -252.940 Base-Backbone interact. energy: -1.044 local terms energy: -251.468386 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -854.864902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.864902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.864902 (E_RNA) where: Base-Base interactions energy: -596.385 where: short stacking energy: -258.342 Base-Backbone interact. energy: -0.057 local terms energy: -258.422979 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -851.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.012798 (E_RNA) where: Base-Base interactions energy: -594.928 where: short stacking energy: -260.888 Base-Backbone interact. energy: -1.293 local terms energy: -254.792300 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -804.679229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.679229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.679229 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -231.945 Base-Backbone interact. energy: -0.432 local terms energy: -249.971935 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -73.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -817.252874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.252874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.252874 (E_RNA) where: Base-Base interactions energy: -578.810 where: short stacking energy: -247.083 Base-Backbone interact. energy: -1.288 local terms energy: -237.155307 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -768.704518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.704518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.704518 (E_RNA) where: Base-Base interactions energy: -546.035 where: short stacking energy: -225.816 Base-Backbone interact. energy: 0.467 local terms energy: -223.136664 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -654.055112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.055112 (E_RNA) where: Base-Base interactions energy: -436.919 where: short stacking energy: -201.362 Base-Backbone interact. energy: -0.154 local terms energy: -216.981591 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -57.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -553.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190848 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -165.303 Base-Backbone interact. energy: 2.665 local terms energy: -181.855748 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -376.704807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.704807 (E_RNA) where: Base-Base interactions energy: -231.006 where: short stacking energy: -103.184 Base-Backbone interact. energy: -1.937 local terms energy: -143.762032 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -211.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375434 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.515 local terms energy: -144.458778 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: 6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -900.386808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.386808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.386808 (E_RNA) where: Base-Base interactions energy: -634.388 where: short stacking energy: -251.439 Base-Backbone interact. energy: -2.307 local terms energy: -263.691843 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -861.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.308889 (E_RNA) where: Base-Base interactions energy: -608.549 where: short stacking energy: -268.345 Base-Backbone interact. energy: -0.406 local terms energy: -252.353281 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -77.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -852.137915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.137915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.137915 (E_RNA) where: Base-Base interactions energy: -595.586 where: short stacking energy: -257.832 Base-Backbone interact. energy: -0.276 local terms energy: -256.276352 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -801.836637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.836637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.836637 (E_RNA) where: Base-Base interactions energy: -556.017 where: short stacking energy: -233.706 Base-Backbone interact. energy: -1.422 local terms energy: -244.397960 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -804.760539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.760539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.760539 (E_RNA) where: Base-Base interactions energy: -564.326 where: short stacking energy: -245.824 Base-Backbone interact. energy: -0.433 local terms energy: -240.001061 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -768.235931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.235931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.235931 (E_RNA) where: Base-Base interactions energy: -536.936 where: short stacking energy: -229.750 Base-Backbone interact. energy: -1.340 local terms energy: -229.959493 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -665.691924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.691924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.691924 (E_RNA) where: Base-Base interactions energy: -447.602 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.133 local terms energy: -217.957130 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -539.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596443 (E_RNA) where: Base-Base interactions energy: -354.763 where: short stacking energy: -151.104 Base-Backbone interact. energy: -1.412 local terms energy: -183.421567 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -334.680676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.680676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.680676 (E_RNA) where: Base-Base interactions energy: -182.425 where: short stacking energy: -103.013 Base-Backbone interact. energy: 1.220 local terms energy: -153.475697 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -200.176318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.176318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.176318 (E_RNA) where: Base-Base interactions energy: -69.689 where: short stacking energy: -62.984 Base-Backbone interact. energy: 2.993 local terms energy: -133.479913 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -899.657618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.657618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.657618 (E_RNA) where: Base-Base interactions energy: -641.777 where: short stacking energy: -259.591 Base-Backbone interact. energy: 0.010 local terms energy: -257.890208 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -77.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -863.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.525526 (E_RNA) where: Base-Base interactions energy: -601.990 where: short stacking energy: -254.135 Base-Backbone interact. energy: 0.348 local terms energy: -261.883619 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -838.117431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.117431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.117431 (E_RNA) where: Base-Base interactions energy: -585.453 where: short stacking energy: -243.339 Base-Backbone interact. energy: -0.810 local terms energy: -251.854962 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -833.479039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.479039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.479039 (E_RNA) where: Base-Base interactions energy: -578.592 where: short stacking energy: -255.054 Base-Backbone interact. energy: -2.635 local terms energy: -252.251433 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -77.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -802.796141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.796141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.796141 (E_RNA) where: Base-Base interactions energy: -555.674 where: short stacking energy: -234.165 Base-Backbone interact. energy: -1.972 local terms energy: -245.149884 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -750.876712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.876712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.876712 (E_RNA) where: Base-Base interactions energy: -521.600 where: short stacking energy: -228.973 Base-Backbone interact. energy: -0.331 local terms energy: -228.945973 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -660.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.870293 (E_RNA) where: Base-Base interactions energy: -457.804 where: short stacking energy: -199.242 Base-Backbone interact. energy: -0.590 local terms energy: -202.476155 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -56.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -543.157006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157006 (E_RNA) where: Base-Base interactions energy: -338.632 where: short stacking energy: -144.661 Base-Backbone interact. energy: 2.027 local terms energy: -206.551664 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -296.017779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017779 (E_RNA) where: Base-Base interactions energy: -165.939 where: short stacking energy: -95.921 Base-Backbone interact. energy: 3.016 local terms energy: -133.094496 where: bonds (distance) C4'-P energy: -36.376 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -193.581592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.581592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.581592 (E_RNA) where: Base-Base interactions energy: -69.023 where: short stacking energy: -61.773 Base-Backbone interact. energy: 0.573 local terms energy: -125.131297 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -897.649547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.649547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.649547 (E_RNA) where: Base-Base interactions energy: -644.515 where: short stacking energy: -260.085 Base-Backbone interact. energy: -0.156 local terms energy: -252.978102 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -76.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -868.714603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.714603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.714603 (E_RNA) where: Base-Base interactions energy: -618.171 where: short stacking energy: -251.507 Base-Backbone interact. energy: 0.422 local terms energy: -250.965334 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -830.877333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.877333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.877333 (E_RNA) where: Base-Base interactions energy: -592.367 where: short stacking energy: -265.964 Base-Backbone interact. energy: -0.835 local terms energy: -237.675137 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -809.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.795778 (E_RNA) where: Base-Base interactions energy: -573.247 where: short stacking energy: -238.803 Base-Backbone interact. energy: -0.983 local terms energy: -235.566091 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -761.156567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.156567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.156567 (E_RNA) where: Base-Base interactions energy: -521.124 where: short stacking energy: -236.012 Base-Backbone interact. energy: -1.646 local terms energy: -238.385759 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -68.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -740.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.618302 (E_RNA) where: Base-Base interactions energy: -518.767 where: short stacking energy: -210.154 Base-Backbone interact. energy: -1.013 local terms energy: -220.838269 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -633.764129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.764129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.764129 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -181.357 Base-Backbone interact. energy: -0.262 local terms energy: -213.962562 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -567.965035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965035 (E_RNA) where: Base-Base interactions energy: -378.436 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.436 local terms energy: -189.092410 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -335.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.466338 (E_RNA) where: Base-Base interactions energy: -193.063 where: short stacking energy: -89.292 Base-Backbone interact. energy: 2.188 local terms energy: -144.591287 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -209.788423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.788423 (E_RNA) where: Base-Base interactions energy: -75.172 where: short stacking energy: -66.613 Base-Backbone interact. energy: 2.085 local terms energy: -136.701853 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -914.141929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.141929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.141929 (E_RNA) where: Base-Base interactions energy: -659.799 where: short stacking energy: -267.600 Base-Backbone interact. energy: -1.066 local terms energy: -253.276578 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -841.605870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.605870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.605870 (E_RNA) where: Base-Base interactions energy: -575.853 where: short stacking energy: -258.863 Base-Backbone interact. energy: -0.385 local terms energy: -265.368087 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -847.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.419336 (E_RNA) where: Base-Base interactions energy: -596.612 where: short stacking energy: -244.703 Base-Backbone interact. energy: 0.305 local terms energy: -251.112499 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -79.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -797.601149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.601149 (E_RNA) where: Base-Base interactions energy: -569.257 where: short stacking energy: -221.977 Base-Backbone interact. energy: -0.796 local terms energy: -227.548630 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -731.632965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.632965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.632965 (E_RNA) where: Base-Base interactions energy: -505.318 where: short stacking energy: -216.191 Base-Backbone interact. energy: -0.013 local terms energy: -226.301614 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -737.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.758437 (E_RNA) where: Base-Base interactions energy: -502.500 where: short stacking energy: -200.618 Base-Backbone interact. energy: -0.582 local terms energy: -234.676066 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -30.278 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -642.043753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.043753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.043753 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.564 local terms energy: -220.884030 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.620449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620449 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.356 local terms energy: -193.666156 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -341.040597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.040597 (E_RNA) where: Base-Base interactions energy: -198.132 where: short stacking energy: -100.006 Base-Backbone interact. energy: 0.786 local terms energy: -143.694957 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -211.682014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.682014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.682014 (E_RNA) where: Base-Base interactions energy: -88.221 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.091 local terms energy: -123.370042 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -907.312715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.312715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.312715 (E_RNA) where: Base-Base interactions energy: -645.552 where: short stacking energy: -256.099 Base-Backbone interact. energy: -1.699 local terms energy: -260.061466 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -861.643386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.643386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.643386 (E_RNA) where: Base-Base interactions energy: -592.180 where: short stacking energy: -247.755 Base-Backbone interact. energy: -2.018 local terms energy: -267.445176 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -46.656 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -841.403652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.403652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.403652 (E_RNA) where: Base-Base interactions energy: -582.049 where: short stacking energy: -242.839 Base-Backbone interact. energy: -1.969 local terms energy: -257.385876 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -790.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.483660 (E_RNA) where: Base-Base interactions energy: -549.189 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.567 local terms energy: -240.727637 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -802.305774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.305774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.305774 (E_RNA) where: Base-Base interactions energy: -555.290 where: short stacking energy: -228.189 Base-Backbone interact. energy: -1.075 local terms energy: -245.940151 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -728.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.923240 (E_RNA) where: Base-Base interactions energy: -500.033 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.473 local terms energy: -228.416759 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -637.121022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.121022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.121022 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -185.512 Base-Backbone interact. energy: -0.290 local terms energy: -209.216461 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -562.504339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504339 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.303 local terms energy: -202.620808 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -220.329839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.329839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.329839 (E_RNA) where: Base-Base interactions energy: -82.025 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.325 local terms energy: -137.980350 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -317.744098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.744098 (E_RNA) where: Base-Base interactions energy: -187.227 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.257 local terms energy: -130.260603 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -892.719090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.719090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.719090 (E_RNA) where: Base-Base interactions energy: -629.989 where: short stacking energy: -257.094 Base-Backbone interact. energy: -1.064 local terms energy: -261.665462 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -54.617 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -848.461102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.461102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.461102 (E_RNA) where: Base-Base interactions energy: -594.642 where: short stacking energy: -239.792 Base-Backbone interact. energy: -1.796 local terms energy: -252.022742 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -73.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -832.049904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.049904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.049904 (E_RNA) where: Base-Base interactions energy: -586.318 where: short stacking energy: -245.963 Base-Backbone interact. energy: -0.290 local terms energy: -245.441792 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -772.153100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.153100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.153100 (E_RNA) where: Base-Base interactions energy: -540.296 where: short stacking energy: -232.337 Base-Backbone interact. energy: -1.729 local terms energy: -230.127557 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -800.327398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.327398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.327398 (E_RNA) where: Base-Base interactions energy: -554.367 where: short stacking energy: -225.825 Base-Backbone interact. energy: -0.887 local terms energy: -245.073779 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -68.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -751.922035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.922035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.922035 (E_RNA) where: Base-Base interactions energy: -526.722 where: short stacking energy: -216.729 Base-Backbone interact. energy: -0.209 local terms energy: -224.991010 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -635.824946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.824946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.824946 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -173.766 Base-Backbone interact. energy: -1.190 local terms energy: -210.581413 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -554.132493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132493 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -177.180 Base-Backbone interact. energy: -0.514 local terms energy: -174.684844 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -207.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.602922 (E_RNA) where: Base-Base interactions energy: -81.289 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.785 local terms energy: -125.528842 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -293.308954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.308954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.308954 (E_RNA) where: Base-Base interactions energy: -164.268 where: short stacking energy: -95.558 Base-Backbone interact. energy: 0.123 local terms energy: -129.163706 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -39.559 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -886.272667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.272667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.272667 (E_RNA) where: Base-Base interactions energy: -627.821 where: short stacking energy: -261.193 Base-Backbone interact. energy: 1.891 local terms energy: -260.343251 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -76.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -852.243116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.243116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.243116 (E_RNA) where: Base-Base interactions energy: -597.206 where: short stacking energy: -247.448 Base-Backbone interact. energy: -1.889 local terms energy: -253.148455 where: bonds (distance) C4'-P energy: -45.407 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -831.532209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.532209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.532209 (E_RNA) where: Base-Base interactions energy: -569.502 where: short stacking energy: -248.523 Base-Backbone interact. energy: -1.600 local terms energy: -260.429777 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -74.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -814.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.713949 (E_RNA) where: Base-Base interactions energy: -570.729 where: short stacking energy: -247.370 Base-Backbone interact. energy: 0.463 local terms energy: -244.448530 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -791.943240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.943240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.943240 (E_RNA) where: Base-Base interactions energy: -548.018 where: short stacking energy: -243.807 Base-Backbone interact. energy: -0.857 local terms energy: -243.068589 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -76.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -755.749540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.749540 (E_RNA) where: Base-Base interactions energy: -529.790 where: short stacking energy: -227.876 Base-Backbone interact. energy: 0.386 local terms energy: -226.345695 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -603.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475267 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -178.279 Base-Backbone interact. energy: 1.958 local terms energy: -201.192756 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -592.435154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435154 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -179.274 Base-Backbone interact. energy: -2.300 local terms energy: -193.343667 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -319.101935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.101935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.101935 (E_RNA) where: Base-Base interactions energy: -163.649 where: short stacking energy: -90.450 Base-Backbone interact. energy: 1.393 local terms energy: -156.846092 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -191.003100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.003100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.003100 (E_RNA) where: Base-Base interactions energy: -63.992 where: short stacking energy: -53.813 Base-Backbone interact. energy: 0.191 local terms energy: -127.202491 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: 10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -883.961467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.961467 (E_RNA) where: Base-Base interactions energy: -625.666 where: short stacking energy: -269.116 Base-Backbone interact. energy: 1.318 local terms energy: -259.613837 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -52.494 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -80.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -850.934118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.934118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.934118 (E_RNA) where: Base-Base interactions energy: -597.316 where: short stacking energy: -237.947 Base-Backbone interact. energy: -1.092 local terms energy: -252.526547 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -833.368820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.368820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.368820 (E_RNA) where: Base-Base interactions energy: -573.353 where: short stacking energy: -245.756 Base-Backbone interact. energy: -0.345 local terms energy: -259.670839 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -821.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.395456 (E_RNA) where: Base-Base interactions energy: -573.572 where: short stacking energy: -242.492 Base-Backbone interact. energy: -0.697 local terms energy: -247.126363 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -788.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.139054 (E_RNA) where: Base-Base interactions energy: -543.356 where: short stacking energy: -241.662 Base-Backbone interact. energy: -0.741 local terms energy: -244.042126 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -757.316328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.316328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.316328 (E_RNA) where: Base-Base interactions energy: -520.390 where: short stacking energy: -226.595 Base-Backbone interact. energy: -0.093 local terms energy: -236.833386 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -593.194707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194707 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -176.488 Base-Backbone interact. energy: -2.346 local terms energy: -184.226319 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.075511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075511 (E_RNA) where: Base-Base interactions energy: -362.044 where: short stacking energy: -161.431 Base-Backbone interact. energy: -1.457 local terms energy: -200.574536 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -322.147150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.147150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.147150 (E_RNA) where: Base-Base interactions energy: -179.981 where: short stacking energy: -100.200 Base-Backbone interact. energy: 2.565 local terms energy: -144.731144 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -209.385777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385777 (E_RNA) where: Base-Base interactions energy: -74.151 where: short stacking energy: -62.451 Base-Backbone interact. energy: -1.956 local terms energy: -133.279260 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -890.806261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.806261 (E_RNA) where: Base-Base interactions energy: -634.924 where: short stacking energy: -256.620 Base-Backbone interact. energy: 0.177 local terms energy: -256.059065 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -848.535373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.535373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.535373 (E_RNA) where: Base-Base interactions energy: -607.158 where: short stacking energy: -248.670 Base-Backbone interact. energy: 4.723 local terms energy: -246.100334 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -839.182183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.182183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.182183 (E_RNA) where: Base-Base interactions energy: -571.671 where: short stacking energy: -247.959 Base-Backbone interact. energy: -2.236 local terms energy: -265.274842 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -805.869962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.869962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.869962 (E_RNA) where: Base-Base interactions energy: -554.757 where: short stacking energy: -222.134 Base-Backbone interact. energy: -0.690 local terms energy: -250.422721 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -757.965090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.965090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.965090 (E_RNA) where: Base-Base interactions energy: -514.037 where: short stacking energy: -201.383 Base-Backbone interact. energy: 1.033 local terms energy: -244.960128 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -758.120677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.120677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.120677 (E_RNA) where: Base-Base interactions energy: -525.871 where: short stacking energy: -207.395 Base-Backbone interact. energy: -0.496 local terms energy: -231.754106 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -613.779605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779605 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -180.995 Base-Backbone interact. energy: -0.289 local terms energy: -206.748826 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -582.941021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941021 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -168.716 Base-Backbone interact. energy: -2.020 local terms energy: -213.554127 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -341.892062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.892062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.892062 (E_RNA) where: Base-Base interactions energy: -191.302 where: short stacking energy: -100.458 Base-Backbone interact. energy: -0.781 local terms energy: -149.809065 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -217.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.595814 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.960 local terms energy: -127.669177 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: 7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -884.495474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.495474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.495474 (E_RNA) where: Base-Base interactions energy: -620.643 where: short stacking energy: -251.274 Base-Backbone interact. energy: -0.058 local terms energy: -263.794209 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -834.573753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.573753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.573753 (E_RNA) where: Base-Base interactions energy: -573.490 where: short stacking energy: -244.659 Base-Backbone interact. energy: -0.068 local terms energy: -261.015688 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -80.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -852.621940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.621940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.621940 (E_RNA) where: Base-Base interactions energy: -601.954 where: short stacking energy: -243.563 Base-Backbone interact. energy: -0.813 local terms energy: -249.854931 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -45.813 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -72.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -820.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.084573 (E_RNA) where: Base-Base interactions energy: -568.011 where: short stacking energy: -238.773 Base-Backbone interact. energy: 0.060 local terms energy: -252.132683 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -53.682 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -781.797024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.797024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.797024 (E_RNA) where: Base-Base interactions energy: -535.406 where: short stacking energy: -225.422 Base-Backbone interact. energy: -0.240 local terms energy: -246.150877 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -739.366215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.366215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.366215 (E_RNA) where: Base-Base interactions energy: -517.003 where: short stacking energy: -209.311 Base-Backbone interact. energy: -0.749 local terms energy: -221.614388 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -640.672334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.672334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.672334 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -189.036 Base-Backbone interact. energy: -1.034 local terms energy: -201.921465 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -573.431088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431088 (E_RNA) where: Base-Base interactions energy: -369.722 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.579 local terms energy: -203.129543 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -352.035869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.035869 (E_RNA) where: Base-Base interactions energy: -197.079 where: short stacking energy: -114.926 Base-Backbone interact. energy: -2.384 local terms energy: -152.572449 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -200.136698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.136698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.136698 (E_RNA) where: Base-Base interactions energy: -69.390 where: short stacking energy: -63.833 Base-Backbone interact. energy: -0.508 local terms energy: -130.238503 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -901.903939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.903939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.903939 (E_RNA) where: Base-Base interactions energy: -632.956 where: short stacking energy: -256.279 Base-Backbone interact. energy: -1.122 local terms energy: -267.826362 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -75.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -852.165773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.165773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.165773 (E_RNA) where: Base-Base interactions energy: -582.639 where: short stacking energy: -253.344 Base-Backbone interact. energy: -0.232 local terms energy: -269.294217 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -80.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -846.144509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.144509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.144509 (E_RNA) where: Base-Base interactions energy: -593.323 where: short stacking energy: -253.720 Base-Backbone interact. energy: 0.306 local terms energy: -253.127641 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -810.589747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.589747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.589747 (E_RNA) where: Base-Base interactions energy: -575.858 where: short stacking energy: -232.402 Base-Backbone interact. energy: -0.647 local terms energy: -234.085025 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -780.174614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.174614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.174614 (E_RNA) where: Base-Base interactions energy: -550.101 where: short stacking energy: -241.032 Base-Backbone interact. energy: -1.782 local terms energy: -228.291626 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -761.446949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.446949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.446949 (E_RNA) where: Base-Base interactions energy: -548.586 where: short stacking energy: -236.184 Base-Backbone interact. energy: -0.408 local terms energy: -212.452685 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -648.775301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.775301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.775301 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.787 local terms energy: -224.294009 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -594.355876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.355876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355876 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -167.337 Base-Backbone interact. energy: -2.933 local terms energy: -197.221491 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -355.960857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.960857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.960857 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -97.712 Base-Backbone interact. energy: 0.513 local terms energy: -156.798361 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -233.255237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.255237 (E_RNA) where: Base-Base interactions energy: -105.376 where: short stacking energy: -63.221 Base-Backbone interact. energy: -0.844 local terms energy: -127.035194 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -890.954156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.954156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.954156 (E_RNA) where: Base-Base interactions energy: -635.070 where: short stacking energy: -256.184 Base-Backbone interact. energy: 0.948 local terms energy: -256.832109 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -858.626478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.626478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.626478 (E_RNA) where: Base-Base interactions energy: -600.362 where: short stacking energy: -255.608 Base-Backbone interact. energy: -2.276 local terms energy: -255.988340 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -79.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -825.827970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.827970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.827970 (E_RNA) where: Base-Base interactions energy: -561.144 where: short stacking energy: -247.165 Base-Backbone interact. energy: -0.484 local terms energy: -264.200079 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -828.077923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.077923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.077923 (E_RNA) where: Base-Base interactions energy: -582.504 where: short stacking energy: -238.469 Base-Backbone interact. energy: -2.268 local terms energy: -243.306320 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -803.771401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.771401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.771401 (E_RNA) where: Base-Base interactions energy: -551.032 where: short stacking energy: -230.842 Base-Backbone interact. energy: -0.321 local terms energy: -252.418272 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -71.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -757.161373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.161373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.161373 (E_RNA) where: Base-Base interactions energy: -526.804 where: short stacking energy: -215.825 Base-Backbone interact. energy: -1.404 local terms energy: -228.953373 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -609.992399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992399 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -181.202 Base-Backbone interact. energy: -0.339 local terms energy: -205.596162 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -626.872148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.872148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.872148 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -170.558 Base-Backbone interact. energy: 0.041 local terms energy: -210.206397 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -377.679946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.679946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.679946 (E_RNA) where: Base-Base interactions energy: -221.115 where: short stacking energy: -100.774 Base-Backbone interact. energy: 0.693 local terms energy: -157.257496 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -202.190289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.190289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.190289 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -57.544 Base-Backbone interact. energy: -0.774 local terms energy: -139.144690 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -877.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.056563 (E_RNA) where: Base-Base interactions energy: -601.680 where: short stacking energy: -261.480 Base-Backbone interact. energy: -0.036 local terms energy: -275.339736 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -82.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -877.627337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.627337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.627337 (E_RNA) where: Base-Base interactions energy: -616.695 where: short stacking energy: -249.751 Base-Backbone interact. energy: -0.863 local terms energy: -260.069808 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -42.190 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -821.473302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.473302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.473302 (E_RNA) where: Base-Base interactions energy: -563.928 where: short stacking energy: -231.912 Base-Backbone interact. energy: -0.216 local terms energy: -257.329896 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -76.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -828.979523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.979523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.979523 (E_RNA) where: Base-Base interactions energy: -592.565 where: short stacking energy: -240.193 Base-Backbone interact. energy: -1.866 local terms energy: -234.548325 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -769.679157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.679157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.679157 (E_RNA) where: Base-Base interactions energy: -542.789 where: short stacking energy: -232.951 Base-Backbone interact. energy: -2.341 local terms energy: -224.548979 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -760.006159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.006159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.006159 (E_RNA) where: Base-Base interactions energy: -527.783 where: short stacking energy: -222.413 Base-Backbone interact. energy: 0.200 local terms energy: -232.423128 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -661.484000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.484000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.484000 (E_RNA) where: Base-Base interactions energy: -463.438 where: short stacking energy: -190.116 Base-Backbone interact. energy: -1.153 local terms energy: -196.892894 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -571.530228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530228 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.785 local terms energy: -193.916746 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -390.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.750147 (E_RNA) where: Base-Base interactions energy: -255.575 where: short stacking energy: -127.095 Base-Backbone interact. energy: -2.316 local terms energy: -132.859551 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -222.533997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.533997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.533997 (E_RNA) where: Base-Base interactions energy: -90.117 where: short stacking energy: -66.253 Base-Backbone interact. energy: -1.368 local terms energy: -131.049830 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: 3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -866.724463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.724463 (E_RNA) where: Base-Base interactions energy: -597.740 where: short stacking energy: -250.869 Base-Backbone interact. energy: -0.635 local terms energy: -268.349299 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -871.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.225518 (E_RNA) where: Base-Base interactions energy: -624.943 where: short stacking energy: -257.093 Base-Backbone interact. energy: 0.399 local terms energy: -246.681566 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -71.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -824.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.724951 (E_RNA) where: Base-Base interactions energy: -565.869 where: short stacking energy: -239.072 Base-Backbone interact. energy: -0.263 local terms energy: -258.593148 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -80.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -814.183671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.183671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.183671 (E_RNA) where: Base-Base interactions energy: -576.024 where: short stacking energy: -228.361 Base-Backbone interact. energy: -0.234 local terms energy: -237.925857 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -772.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.101819 (E_RNA) where: Base-Base interactions energy: -544.089 where: short stacking energy: -220.509 Base-Backbone interact. energy: -1.220 local terms energy: -226.792497 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -766.167349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.167349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.167349 (E_RNA) where: Base-Base interactions energy: -525.729 where: short stacking energy: -233.652 Base-Backbone interact. energy: -0.008 local terms energy: -240.429631 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -71.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -652.110315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.110315 (E_RNA) where: Base-Base interactions energy: -458.124 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.859 local terms energy: -193.127775 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.220482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220482 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -161.433 Base-Backbone interact. energy: 0.887 local terms energy: -186.154626 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -413.330203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.330203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.330203 (E_RNA) where: Base-Base interactions energy: -238.518 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.011 local terms energy: -174.801572 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -37.564 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -201.708162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.708162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.708162 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -56.453 Base-Backbone interact. energy: -0.584 local terms energy: -134.363670 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -881.621621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.621621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.621621 (E_RNA) where: Base-Base interactions energy: -620.181 where: short stacking energy: -249.528 Base-Backbone interact. energy: 0.435 local terms energy: -261.875173 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -73.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -840.647261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.647261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.647261 (E_RNA) where: Base-Base interactions energy: -574.911 where: short stacking energy: -244.677 Base-Backbone interact. energy: -1.726 local terms energy: -264.010630 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -847.247096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.247096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.247096 (E_RNA) where: Base-Base interactions energy: -597.571 where: short stacking energy: -258.665 Base-Backbone interact. energy: -1.802 local terms energy: -247.874503 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -806.962924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.962924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.962924 (E_RNA) where: Base-Base interactions energy: -569.069 where: short stacking energy: -228.818 Base-Backbone interact. energy: -0.366 local terms energy: -237.527913 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -770.578789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.578789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.578789 (E_RNA) where: Base-Base interactions energy: -535.711 where: short stacking energy: -222.691 Base-Backbone interact. energy: -0.224 local terms energy: -234.644213 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -66.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -773.238009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.238009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.238009 (E_RNA) where: Base-Base interactions energy: -538.981 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.662 local terms energy: -233.595721 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -685.336819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.336819 (E_RNA) where: Base-Base interactions energy: -477.110 where: short stacking energy: -198.497 Base-Backbone interact. energy: -1.146 local terms energy: -207.081291 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -557.476353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476353 (E_RNA) where: Base-Base interactions energy: -358.666 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.137 local terms energy: -198.673797 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -422.254731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.254731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.254731 (E_RNA) where: Base-Base interactions energy: -240.034 where: short stacking energy: -118.024 Base-Backbone interact. energy: 4.578 local terms energy: -186.799005 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -205.094973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.094973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.094973 (E_RNA) where: Base-Base interactions energy: -85.298 where: short stacking energy: -73.252 Base-Backbone interact. energy: 0.732 local terms energy: -120.529735 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -885.768091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.768091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.768091 (E_RNA) where: Base-Base interactions energy: -622.145 where: short stacking energy: -253.497 Base-Backbone interact. energy: 0.082 local terms energy: -263.705249 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -75.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -838.471950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.471950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.471950 (E_RNA) where: Base-Base interactions energy: -599.931 where: short stacking energy: -246.766 Base-Backbone interact. energy: -1.375 local terms energy: -237.166435 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -825.720672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.720672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.720672 (E_RNA) where: Base-Base interactions energy: -578.789 where: short stacking energy: -243.973 Base-Backbone interact. energy: -1.444 local terms energy: -245.487390 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -75.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -808.857481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.857481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.857481 (E_RNA) where: Base-Base interactions energy: -556.088 where: short stacking energy: -229.102 Base-Backbone interact. energy: -0.448 local terms energy: -252.320654 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -776.052943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.052943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.052943 (E_RNA) where: Base-Base interactions energy: -549.564 where: short stacking energy: -224.663 Base-Backbone interact. energy: -0.847 local terms energy: -225.642337 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -767.320780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.320780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.320780 (E_RNA) where: Base-Base interactions energy: -535.832 where: short stacking energy: -227.645 Base-Backbone interact. energy: -1.161 local terms energy: -230.327282 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -703.766881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.766881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.766881 (E_RNA) where: Base-Base interactions energy: -493.692 where: short stacking energy: -208.067 Base-Backbone interact. energy: -1.311 local terms energy: -208.763381 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -567.078927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078927 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.511 local terms energy: -184.375316 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -388.115867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.115867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.115867 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -113.075 Base-Backbone interact. energy: 0.122 local terms energy: -158.881932 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -206.967625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.967625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.967625 (E_RNA) where: Base-Base interactions energy: -77.474 where: short stacking energy: -66.596 Base-Backbone interact. energy: -2.891 local terms energy: -126.602942 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -892.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.587894 (E_RNA) where: Base-Base interactions energy: -628.137 where: short stacking energy: -265.452 Base-Backbone interact. energy: -0.743 local terms energy: -263.707337 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -45.447 tors. eta vs tors. theta energy: -73.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -827.319061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.319061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.319061 (E_RNA) where: Base-Base interactions energy: -567.427 where: short stacking energy: -242.865 Base-Backbone interact. energy: -1.867 local terms energy: -258.025369 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -812.789740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.789740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.789740 (E_RNA) where: Base-Base interactions energy: -577.409 where: short stacking energy: -237.820 Base-Backbone interact. energy: -1.632 local terms energy: -233.748611 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -797.258707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.258707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.258707 (E_RNA) where: Base-Base interactions energy: -555.172 where: short stacking energy: -232.495 Base-Backbone interact. energy: -0.341 local terms energy: -241.745451 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -765.776973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.776973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.776973 (E_RNA) where: Base-Base interactions energy: -527.769 where: short stacking energy: -215.211 Base-Backbone interact. energy: -0.226 local terms energy: -237.782445 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -779.651564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.651564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.651564 (E_RNA) where: Base-Base interactions energy: -541.450 where: short stacking energy: -237.592 Base-Backbone interact. energy: -1.284 local terms energy: -236.917542 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -694.757049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.757049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.757049 (E_RNA) where: Base-Base interactions energy: -472.232 where: short stacking energy: -194.913 Base-Backbone interact. energy: -1.100 local terms energy: -221.424344 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -597.349667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349667 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -167.152 Base-Backbone interact. energy: -1.957 local terms energy: -190.761531 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -378.127564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.127564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127564 (E_RNA) where: Base-Base interactions energy: -216.836 where: short stacking energy: -107.354 Base-Backbone interact. energy: -1.495 local terms energy: -159.796209 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -210.556050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.556050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.556050 (E_RNA) where: Base-Base interactions energy: -82.907 where: short stacking energy: -55.098 Base-Backbone interact. energy: -0.620 local terms energy: -127.028626 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: 4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -893.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.146197 (E_RNA) where: Base-Base interactions energy: -631.749 where: short stacking energy: -255.068 Base-Backbone interact. energy: -1.152 local terms energy: -260.244942 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -828.769416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.769416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.769416 (E_RNA) where: Base-Base interactions energy: -571.672 where: short stacking energy: -245.538 Base-Backbone interact. energy: -0.239 local terms energy: -256.858390 where: bonds (distance) C4'-P energy: -46.192 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -812.648085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.648085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.648085 (E_RNA) where: Base-Base interactions energy: -554.564 where: short stacking energy: -226.504 Base-Backbone interact. energy: -1.271 local terms energy: -256.813602 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -805.482907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.482907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.482907 (E_RNA) where: Base-Base interactions energy: -561.359 where: short stacking energy: -238.509 Base-Backbone interact. energy: -0.748 local terms energy: -243.375764 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -763.917659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.917659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.917659 (E_RNA) where: Base-Base interactions energy: -527.814 where: short stacking energy: -229.743 Base-Backbone interact. energy: -1.204 local terms energy: -234.899603 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -766.068617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.068617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.068617 (E_RNA) where: Base-Base interactions energy: -546.480 where: short stacking energy: -214.157 Base-Backbone interact. energy: -1.151 local terms energy: -218.438132 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -701.079456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.079456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.079456 (E_RNA) where: Base-Base interactions energy: -485.274 where: short stacking energy: -195.144 Base-Backbone interact. energy: 1.902 local terms energy: -217.707157 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -596.050534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050534 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.367 local terms energy: -199.992977 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -397.402304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.402304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.402304 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.910 local terms energy: -171.135456 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -195.588618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.588618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.588618 (E_RNA) where: Base-Base interactions energy: -70.340 where: short stacking energy: -45.537 Base-Backbone interact. energy: 6.482 local terms energy: -131.730872 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: 5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -880.741204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.741204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.741204 (E_RNA) where: Base-Base interactions energy: -623.139 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.586 local terms energy: -257.016280 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -72.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -844.108803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.108803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.108803 (E_RNA) where: Base-Base interactions energy: -591.654 where: short stacking energy: -255.628 Base-Backbone interact. energy: -0.747 local terms energy: -251.708300 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -834.086295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.086295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.086295 (E_RNA) where: Base-Base interactions energy: -579.070 where: short stacking energy: -245.860 Base-Backbone interact. energy: 0.570 local terms energy: -255.586265 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -70.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -787.854603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.854603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.854603 (E_RNA) where: Base-Base interactions energy: -541.446 where: short stacking energy: -226.221 Base-Backbone interact. energy: -1.039 local terms energy: -245.369517 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -788.624320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.624320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.624320 (E_RNA) where: Base-Base interactions energy: -557.691 where: short stacking energy: -234.140 Base-Backbone interact. energy: -0.258 local terms energy: -230.676195 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -756.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.306231 (E_RNA) where: Base-Base interactions energy: -521.668 where: short stacking energy: -219.280 Base-Backbone interact. energy: -0.268 local terms energy: -234.370156 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -720.626649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.626649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.626649 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -204.041 Base-Backbone interact. energy: -0.413 local terms energy: -223.264884 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -575.730742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730742 (E_RNA) where: Base-Base interactions energy: -378.247 where: short stacking energy: -166.798 Base-Backbone interact. energy: -1.390 local terms energy: -196.094174 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -402.218077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.218077 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -121.467 Base-Backbone interact. energy: -1.556 local terms energy: -156.381595 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -221.151737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.151737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.151737 (E_RNA) where: Base-Base interactions energy: -89.703 where: short stacking energy: -59.745 Base-Backbone interact. energy: -1.484 local terms energy: -129.964892 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: 0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -901.279057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.279057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.279057 (E_RNA) where: Base-Base interactions energy: -636.354 where: short stacking energy: -259.455 Base-Backbone interact. energy: -2.004 local terms energy: -262.921181 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -830.042900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.042900 (E_RNA) where: Base-Base interactions energy: -574.421 where: short stacking energy: -234.328 Base-Backbone interact. energy: -1.352 local terms energy: -254.269466 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -842.498022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.498022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.498022 (E_RNA) where: Base-Base interactions energy: -571.795 where: short stacking energy: -250.347 Base-Backbone interact. energy: 0.295 local terms energy: -270.997404 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -824.949592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.949592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.949592 (E_RNA) where: Base-Base interactions energy: -578.309 where: short stacking energy: -233.620 Base-Backbone interact. energy: -0.594 local terms energy: -246.046632 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -776.572849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.572849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.572849 (E_RNA) where: Base-Base interactions energy: -529.777 where: short stacking energy: -223.596 Base-Backbone interact. energy: -0.121 local terms energy: -246.674813 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -741.651389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.651389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.651389 (E_RNA) where: Base-Base interactions energy: -519.756 where: short stacking energy: -223.664 Base-Backbone interact. energy: -0.850 local terms energy: -221.045585 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -717.099629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.099629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.099629 (E_RNA) where: Base-Base interactions energy: -498.087 where: short stacking energy: -201.712 Base-Backbone interact. energy: -1.502 local terms energy: -217.509834 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -62.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -579.337607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337607 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.824 local terms energy: -189.198059 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -409.227197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.227197 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -114.986 Base-Backbone interact. energy: -0.503 local terms energy: -187.654927 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -221.770210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.770210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.770210 (E_RNA) where: Base-Base interactions energy: -81.916 where: short stacking energy: -68.088 Base-Backbone interact. energy: -1.970 local terms energy: -137.883680 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -895.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.051378 (E_RNA) where: Base-Base interactions energy: -631.967 where: short stacking energy: -247.999 Base-Backbone interact. energy: -0.817 local terms energy: -262.267976 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -78.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -829.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.278612 (E_RNA) where: Base-Base interactions energy: -584.704 where: short stacking energy: -241.288 Base-Backbone interact. energy: -0.765 local terms energy: -243.809197 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -835.578778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.578778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.578778 (E_RNA) where: Base-Base interactions energy: -593.588 where: short stacking energy: -241.536 Base-Backbone interact. energy: -0.349 local terms energy: -241.641166 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -799.819329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.819329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.819329 (E_RNA) where: Base-Base interactions energy: -544.151 where: short stacking energy: -237.063 Base-Backbone interact. energy: -1.082 local terms energy: -254.585972 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -776.310941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.310941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.310941 (E_RNA) where: Base-Base interactions energy: -539.285 where: short stacking energy: -227.805 Base-Backbone interact. energy: -1.192 local terms energy: -235.834171 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -751.512086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.512086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.512086 (E_RNA) where: Base-Base interactions energy: -520.514 where: short stacking energy: -217.474 Base-Backbone interact. energy: -0.264 local terms energy: -230.733722 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -676.611720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.611720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611720 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -190.137 Base-Backbone interact. energy: -1.038 local terms energy: -204.356758 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -577.022004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.022004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022004 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -175.435 Base-Backbone interact. energy: 0.699 local terms energy: -193.457041 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -412.888281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.888281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.888281 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.970 local terms energy: -172.214327 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -203.398822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.398822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.398822 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -54.101 Base-Backbone interact. energy: 1.519 local terms energy: -105.550932 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: 8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -900.892129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.892129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.892129 (E_RNA) where: Base-Base interactions energy: -634.292 where: short stacking energy: -252.731 Base-Backbone interact. energy: -2.089 local terms energy: -264.510958 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -825.899131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.899131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.899131 (E_RNA) where: Base-Base interactions energy: -580.211 where: short stacking energy: -240.818 Base-Backbone interact. energy: -1.186 local terms energy: -244.502515 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -847.251950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.251950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.251950 (E_RNA) where: Base-Base interactions energy: -605.039 where: short stacking energy: -248.727 Base-Backbone interact. energy: -0.937 local terms energy: -241.275541 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -71.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -778.549896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.549896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.549896 (E_RNA) where: Base-Base interactions energy: -526.495 where: short stacking energy: -232.122 Base-Backbone interact. energy: -1.205 local terms energy: -250.849899 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -73.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -786.754038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.754038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.754038 (E_RNA) where: Base-Base interactions energy: -565.319 where: short stacking energy: -241.883 Base-Backbone interact. energy: -0.388 local terms energy: -221.047818 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -734.600139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.600139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.600139 (E_RNA) where: Base-Base interactions energy: -509.544 where: short stacking energy: -209.132 Base-Backbone interact. energy: 0.339 local terms energy: -225.395645 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -719.351229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.351229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.351229 (E_RNA) where: Base-Base interactions energy: -496.598 where: short stacking energy: -214.573 Base-Backbone interact. energy: -1.129 local terms energy: -221.624518 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -594.840529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840529 (E_RNA) where: Base-Base interactions energy: -396.779 where: short stacking energy: -173.833 Base-Backbone interact. energy: -1.067 local terms energy: -196.995094 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -372.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.708997 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -110.226 Base-Backbone interact. energy: 0.225 local terms energy: -155.292543 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -187.058953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.058953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.058953 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -46.694 Base-Backbone interact. energy: -1.028 local terms energy: -116.656601 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -877.049169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.049169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.049169 (E_RNA) where: Base-Base interactions energy: -616.629 where: short stacking energy: -244.090 Base-Backbone interact. energy: -1.877 local terms energy: -258.542864 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -829.508606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.508606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.508606 (E_RNA) where: Base-Base interactions energy: -568.311 where: short stacking energy: -249.153 Base-Backbone interact. energy: -0.097 local terms energy: -261.100131 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -842.531250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.531250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.531250 (E_RNA) where: Base-Base interactions energy: -579.459 where: short stacking energy: -220.663 Base-Backbone interact. energy: -0.457 local terms energy: -262.615111 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -780.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.258092 (E_RNA) where: Base-Base interactions energy: -536.970 where: short stacking energy: -242.182 Base-Backbone interact. energy: -0.052 local terms energy: -243.235674 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -67.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -762.537549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.537549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.537549 (E_RNA) where: Base-Base interactions energy: -530.913 where: short stacking energy: -215.446 Base-Backbone interact. energy: -1.907 local terms energy: -229.717658 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -800.661849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.661849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.661849 (E_RNA) where: Base-Base interactions energy: -570.740 where: short stacking energy: -235.989 Base-Backbone interact. energy: -1.011 local terms energy: -228.911260 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -696.748881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.748881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.748881 (E_RNA) where: Base-Base interactions energy: -474.725 where: short stacking energy: -202.785 Base-Backbone interact. energy: -1.287 local terms energy: -220.736758 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -577.777610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777610 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.799 local terms energy: -179.425166 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -362.361221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.361221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.361221 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -99.682 Base-Backbone interact. energy: 0.617 local terms energy: -156.276289 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -213.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.239609 (E_RNA) where: Base-Base interactions energy: -75.012 where: short stacking energy: -59.437 Base-Backbone interact. energy: 2.626 local terms energy: -140.853465 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -886.137138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.137138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.137138 (E_RNA) where: Base-Base interactions energy: -619.969 where: short stacking energy: -244.096 Base-Backbone interact. energy: -1.395 local terms energy: -264.773715 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -76.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -850.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.031836 (E_RNA) where: Base-Base interactions energy: -592.174 where: short stacking energy: -248.629 Base-Backbone interact. energy: -1.394 local terms energy: -256.463596 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -823.529243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.529243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.529243 (E_RNA) where: Base-Base interactions energy: -564.773 where: short stacking energy: -244.951 Base-Backbone interact. energy: -0.780 local terms energy: -257.976906 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -812.741132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.741132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.741132 (E_RNA) where: Base-Base interactions energy: -574.295 where: short stacking energy: -223.950 Base-Backbone interact. energy: -0.624 local terms energy: -237.822650 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -767.688288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.688288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.688288 (E_RNA) where: Base-Base interactions energy: -539.459 where: short stacking energy: -233.636 Base-Backbone interact. energy: -0.120 local terms energy: -228.109572 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -68.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -789.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.690920 (E_RNA) where: Base-Base interactions energy: -560.737 where: short stacking energy: -238.961 Base-Backbone interact. energy: -0.239 local terms energy: -228.714890 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -630.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.877392 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.255 local terms energy: -209.770894 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -592.181252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.181252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181252 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -166.597 Base-Backbone interact. energy: -1.468 local terms energy: -200.431137 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -334.701351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.701351 (E_RNA) where: Base-Base interactions energy: -185.192 where: short stacking energy: -91.934 Base-Backbone interact. energy: -1.051 local terms energy: -148.458478 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -209.772548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772548 (E_RNA) where: Base-Base interactions energy: -88.275 where: short stacking energy: -44.274 Base-Backbone interact. energy: -1.267 local terms energy: -120.230838 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: 15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -861.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.454023 (E_RNA) where: Base-Base interactions energy: -603.328 where: short stacking energy: -244.296 Base-Backbone interact. energy: -1.373 local terms energy: -256.753252 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -872.080408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.080408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.080408 (E_RNA) where: Base-Base interactions energy: -608.018 where: short stacking energy: -242.396 Base-Backbone interact. energy: -0.761 local terms energy: -263.301105 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -831.647028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.647028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.647028 (E_RNA) where: Base-Base interactions energy: -580.810 where: short stacking energy: -238.769 Base-Backbone interact. energy: -0.994 local terms energy: -249.843142 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -74.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -796.524125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.524125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.524125 (E_RNA) where: Base-Base interactions energy: -554.005 where: short stacking energy: -237.883 Base-Backbone interact. energy: -0.247 local terms energy: -242.272563 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -782.126705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.126705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.126705 (E_RNA) where: Base-Base interactions energy: -553.683 where: short stacking energy: -232.624 Base-Backbone interact. energy: -1.298 local terms energy: -227.145800 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -743.702723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.702723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.702723 (E_RNA) where: Base-Base interactions energy: -515.652 where: short stacking energy: -216.840 Base-Backbone interact. energy: -0.206 local terms energy: -227.844390 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -654.112830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.112830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.112830 (E_RNA) where: Base-Base interactions energy: -455.999 where: short stacking energy: -184.868 Base-Backbone interact. energy: -0.113 local terms energy: -198.000412 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -598.742377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742377 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -175.982 Base-Backbone interact. energy: 2.032 local terms energy: -201.507569 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -285.658032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.658032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.658032 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -81.258 Base-Backbone interact. energy: -1.280 local terms energy: -151.481310 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -203.133555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.133555 (E_RNA) where: Base-Base interactions energy: -82.333 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.578 local terms energy: -120.222836 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: 9.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -866.905236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.905236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.905236 (E_RNA) where: Base-Base interactions energy: -610.100 where: short stacking energy: -255.249 Base-Backbone interact. energy: -1.618 local terms energy: -255.187583 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -75.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -884.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.379727 (E_RNA) where: Base-Base interactions energy: -625.815 where: short stacking energy: -252.604 Base-Backbone interact. energy: -0.436 local terms energy: -258.128614 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -836.179440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.179440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.179440 (E_RNA) where: Base-Base interactions energy: -587.412 where: short stacking energy: -249.437 Base-Backbone interact. energy: -1.056 local terms energy: -247.711464 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -808.046108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.046108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.046108 (E_RNA) where: Base-Base interactions energy: -580.112 where: short stacking energy: -239.238 Base-Backbone interact. energy: -2.867 local terms energy: -225.067895 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -803.158305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.158305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.158305 (E_RNA) where: Base-Base interactions energy: -568.559 where: short stacking energy: -239.654 Base-Backbone interact. energy: -0.235 local terms energy: -234.364152 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -760.468624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.468624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.468624 (E_RNA) where: Base-Base interactions energy: -534.255 where: short stacking energy: -225.882 Base-Backbone interact. energy: -0.009 local terms energy: -226.204954 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -634.513985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.513985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.513985 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -194.369 Base-Backbone interact. energy: 1.827 local terms energy: -193.925678 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -559.602787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602787 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -156.903 Base-Backbone interact. energy: 2.269 local terms energy: -196.931337 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -300.953097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.953097 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -61.181 Base-Backbone interact. energy: -0.583 local terms energy: -163.463146 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -189.487816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.487816 (E_RNA) where: Base-Base interactions energy: -81.766 where: short stacking energy: -51.830 Base-Backbone interact. energy: 0.940 local terms energy: -108.661130 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -890.432817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.432817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.432817 (E_RNA) where: Base-Base interactions energy: -636.843 where: short stacking energy: -257.226 Base-Backbone interact. energy: -0.115 local terms energy: -253.475041 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -851.065200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.065200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.065200 (E_RNA) where: Base-Base interactions energy: -592.457 where: short stacking energy: -245.559 Base-Backbone interact. energy: -0.684 local terms energy: -257.924101 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -838.605805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.605805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.605805 (E_RNA) where: Base-Base interactions energy: -587.282 where: short stacking energy: -252.695 Base-Backbone interact. energy: -0.771 local terms energy: -250.552821 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -807.821656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.821656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.821656 (E_RNA) where: Base-Base interactions energy: -564.753 where: short stacking energy: -232.780 Base-Backbone interact. energy: -0.529 local terms energy: -242.539566 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -797.396343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.396343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.396343 (E_RNA) where: Base-Base interactions energy: -559.738 where: short stacking energy: -234.476 Base-Backbone interact. energy: -0.478 local terms energy: -237.179927 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -754.657943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.657943 (E_RNA) where: Base-Base interactions energy: -521.160 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.348 local terms energy: -233.149268 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -622.731958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.731958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.731958 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -165.364 Base-Backbone interact. energy: -2.166 local terms energy: -210.500139 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -563.790095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790095 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -155.246 Base-Backbone interact. energy: -1.695 local terms energy: -183.521856 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -298.320972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.320972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.320972 (E_RNA) where: Base-Base interactions energy: -154.872 where: short stacking energy: -82.706 Base-Backbone interact. energy: -1.157 local terms energy: -142.292013 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -239.058832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.058832 (E_RNA) where: Base-Base interactions energy: -101.130 where: short stacking energy: -62.585 Base-Backbone interact. energy: 0.123 local terms energy: -138.052496 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -889.160426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.160426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.160426 (E_RNA) where: Base-Base interactions energy: -630.017 where: short stacking energy: -261.171 Base-Backbone interact. energy: -0.917 local terms energy: -258.226986 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -74.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -839.924439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.924439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.924439 (E_RNA) where: Base-Base interactions energy: -583.449 where: short stacking energy: -235.447 Base-Backbone interact. energy: -2.148 local terms energy: -254.328107 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -843.007411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.007411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.007411 (E_RNA) where: Base-Base interactions energy: -600.095 where: short stacking energy: -259.190 Base-Backbone interact. energy: -0.773 local terms energy: -242.139077 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -810.652390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.652390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.652390 (E_RNA) where: Base-Base interactions energy: -552.046 where: short stacking energy: -233.033 Base-Backbone interact. energy: -0.602 local terms energy: -258.003754 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -72.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -792.367029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.367029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.367029 (E_RNA) where: Base-Base interactions energy: -545.235 where: short stacking energy: -229.219 Base-Backbone interact. energy: -0.452 local terms energy: -246.680594 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -732.520313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.520313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.520313 (E_RNA) where: Base-Base interactions energy: -518.480 where: short stacking energy: -216.110 Base-Backbone interact. energy: -0.821 local terms energy: -213.219513 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -609.511131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511131 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -181.314 Base-Backbone interact. energy: -0.920 local terms energy: -211.782061 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -574.889272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.889272 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -176.324 Base-Backbone interact. energy: -1.873 local terms energy: -165.818613 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -308.088137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.088137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.088137 (E_RNA) where: Base-Base interactions energy: -159.263 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.361 local terms energy: -148.464429 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -228.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.139834 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -88.861 Base-Backbone interact. energy: 2.161 local terms energy: -135.439575 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -888.884122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.884122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.884122 (E_RNA) where: Base-Base interactions energy: -621.272 where: short stacking energy: -251.280 Base-Backbone interact. energy: -0.506 local terms energy: -267.106098 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -836.431933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.431933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.431933 (E_RNA) where: Base-Base interactions energy: -590.123 where: short stacking energy: -242.155 Base-Backbone interact. energy: 0.951 local terms energy: -247.259860 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -824.444757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.444757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.444757 (E_RNA) where: Base-Base interactions energy: -576.490 where: short stacking energy: -255.101 Base-Backbone interact. energy: -0.910 local terms energy: -247.044816 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -81.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -823.571293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.571293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.571293 (E_RNA) where: Base-Base interactions energy: -577.845 where: short stacking energy: -242.638 Base-Backbone interact. energy: -0.592 local terms energy: -245.134216 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -787.783122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.783122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.783122 (E_RNA) where: Base-Base interactions energy: -550.037 where: short stacking energy: -227.418 Base-Backbone interact. energy: 1.417 local terms energy: -239.162759 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -740.942342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.942342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.942342 (E_RNA) where: Base-Base interactions energy: -506.690 where: short stacking energy: -226.671 Base-Backbone interact. energy: -0.615 local terms energy: -233.637654 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -626.853147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.853147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.853147 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -187.659 Base-Backbone interact. energy: -1.646 local terms energy: -201.029045 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -571.155920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.155920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155920 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -163.524 Base-Backbone interact. energy: 0.395 local terms energy: -191.356487 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -286.093707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093707 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -65.958 Base-Backbone interact. energy: 2.106 local terms energy: -162.902657 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -222.084684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.084684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.084684 (E_RNA) where: Base-Base interactions energy: -90.079 where: short stacking energy: -73.080 Base-Backbone interact. energy: 2.211 local terms energy: -134.216968 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -887.087080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.087080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.087080 (E_RNA) where: Base-Base interactions energy: -634.531 where: short stacking energy: -261.578 Base-Backbone interact. energy: -0.539 local terms energy: -252.016942 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -840.016347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.016347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.016347 (E_RNA) where: Base-Base interactions energy: -581.219 where: short stacking energy: -250.244 Base-Backbone interact. energy: -0.049 local terms energy: -258.748907 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -824.874211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.874211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.874211 (E_RNA) where: Base-Base interactions energy: -570.140 where: short stacking energy: -230.657 Base-Backbone interact. energy: -1.305 local terms energy: -253.429433 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -817.188419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.188419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.188419 (E_RNA) where: Base-Base interactions energy: -565.270 where: short stacking energy: -246.372 Base-Backbone interact. energy: -0.414 local terms energy: -251.504205 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -788.902474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.902474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.902474 (E_RNA) where: Base-Base interactions energy: -548.617 where: short stacking energy: -244.666 Base-Backbone interact. energy: -0.194 local terms energy: -240.092437 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -764.459520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.459520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.459520 (E_RNA) where: Base-Base interactions energy: -525.037 where: short stacking energy: -213.962 Base-Backbone interact. energy: -2.953 local terms energy: -236.469041 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -640.954223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.954223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.954223 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -197.173 Base-Backbone interact. energy: 0.519 local terms energy: -206.611345 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -577.236637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.236637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236637 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -160.180 Base-Backbone interact. energy: -2.160 local terms energy: -198.540301 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -284.111618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.111618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.111618 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.831 local terms energy: -142.291297 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -205.565978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.565978 (E_RNA) where: Base-Base interactions energy: -73.663 where: short stacking energy: -56.710 Base-Backbone interact. energy: 0.052 local terms energy: -131.954687 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: 3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -883.886098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.886098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.886098 (E_RNA) where: Base-Base interactions energy: -621.254 where: short stacking energy: -254.754 Base-Backbone interact. energy: -0.119 local terms energy: -262.513338 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -847.015233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.015233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.015233 (E_RNA) where: Base-Base interactions energy: -583.708 where: short stacking energy: -256.120 Base-Backbone interact. energy: -2.301 local terms energy: -261.006592 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -77.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -839.909457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.909457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.909457 (E_RNA) where: Base-Base interactions energy: -576.165 where: short stacking energy: -257.836 Base-Backbone interact. energy: -1.293 local terms energy: -262.451807 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -826.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.188696 (E_RNA) where: Base-Base interactions energy: -595.566 where: short stacking energy: -244.266 Base-Backbone interact. energy: 0.067 local terms energy: -230.689221 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -785.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.456210 (E_RNA) where: Base-Base interactions energy: -553.799 where: short stacking energy: -224.380 Base-Backbone interact. energy: 0.017 local terms energy: -231.674023 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -761.613455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.613455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.613455 (E_RNA) where: Base-Base interactions energy: -535.153 where: short stacking energy: -226.691 Base-Backbone interact. energy: 0.231 local terms energy: -226.691871 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -69.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -628.289916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.289916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.289916 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -192.496 Base-Backbone interact. energy: -0.344 local terms energy: -214.268698 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -54.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -585.101523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101523 (E_RNA) where: Base-Base interactions energy: -391.512 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.104 local terms energy: -193.486147 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -297.008292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.008292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.008292 (E_RNA) where: Base-Base interactions energy: -136.559 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.082 local terms energy: -160.368202 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -216.847917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.847917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847917 (E_RNA) where: Base-Base interactions energy: -83.669 where: short stacking energy: -56.230 Base-Backbone interact. energy: -0.147 local terms energy: -133.032574 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: 8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -899.984017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.984017 (E_RNA) where: Base-Base interactions energy: -631.262 where: short stacking energy: -262.281 Base-Backbone interact. energy: -1.001 local terms energy: -267.720508 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -75.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -849.870794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.870794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.870794 (E_RNA) where: Base-Base interactions energy: -588.010 where: short stacking energy: -251.944 Base-Backbone interact. energy: -0.569 local terms energy: -261.292467 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -78.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -836.318873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.318873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.318873 (E_RNA) where: Base-Base interactions energy: -580.688 where: short stacking energy: -242.783 Base-Backbone interact. energy: -0.255 local terms energy: -255.375325 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -807.256170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.256170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.256170 (E_RNA) where: Base-Base interactions energy: -562.990 where: short stacking energy: -226.707 Base-Backbone interact. energy: -0.673 local terms energy: -243.593917 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -791.309256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.309256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.309256 (E_RNA) where: Base-Base interactions energy: -556.969 where: short stacking energy: -216.089 Base-Backbone interact. energy: -0.409 local terms energy: -233.931309 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -67.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -787.160157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.160157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.160157 (E_RNA) where: Base-Base interactions energy: -556.809 where: short stacking energy: -237.043 Base-Backbone interact. energy: -1.059 local terms energy: -229.291525 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -639.628926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.628926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.628926 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -195.289 Base-Backbone interact. energy: -0.517 local terms energy: -213.408402 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -594.935625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.935625 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -171.254 Base-Backbone interact. energy: 0.072 local terms energy: -205.324502 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -300.171544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.171544 (E_RNA) where: Base-Base interactions energy: -165.106 where: short stacking energy: -92.507 Base-Backbone interact. energy: 3.741 local terms energy: -138.806506 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -216.682227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.682227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.682227 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.240 local terms energy: -136.091966 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -883.158099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.158099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.158099 (E_RNA) where: Base-Base interactions energy: -623.616 where: short stacking energy: -256.456 Base-Backbone interact. energy: -1.495 local terms energy: -258.047608 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -839.104190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.104190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.104190 (E_RNA) where: Base-Base interactions energy: -580.313 where: short stacking energy: -232.832 Base-Backbone interact. energy: -1.441 local terms energy: -257.351087 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -846.984042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.984042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.984042 (E_RNA) where: Base-Base interactions energy: -587.655 where: short stacking energy: -244.977 Base-Backbone interact. energy: -1.819 local terms energy: -257.510218 where: bonds (distance) C4'-P energy: -56.222 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -793.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.521450 (E_RNA) where: Base-Base interactions energy: -564.561 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.343 local terms energy: -228.617403 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -57.917 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -782.346310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.346310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.346310 (E_RNA) where: Base-Base interactions energy: -557.800 where: short stacking energy: -226.856 Base-Backbone interact. energy: -0.570 local terms energy: -223.976330 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -772.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.702909 (E_RNA) where: Base-Base interactions energy: -543.360 where: short stacking energy: -224.838 Base-Backbone interact. energy: -0.777 local terms energy: -228.565904 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -627.211762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.211762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.211762 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.994 local terms energy: -219.814007 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -568.770888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770888 (E_RNA) where: Base-Base interactions energy: -383.497 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.413 local terms energy: -184.861197 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -39.909 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -289.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346599 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.249 local terms energy: -133.186266 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -188.097188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.097188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.097188 (E_RNA) where: Base-Base interactions energy: -57.534 where: short stacking energy: -54.069 Base-Backbone interact. energy: 1.889 local terms energy: -132.452541 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: 4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -888.184441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.184441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.184441 (E_RNA) where: Base-Base interactions energy: -635.348 where: short stacking energy: -255.730 Base-Backbone interact. energy: -1.124 local terms energy: -251.712002 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -856.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.597294 (E_RNA) where: Base-Base interactions energy: -615.268 where: short stacking energy: -256.054 Base-Backbone interact. energy: -1.024 local terms energy: -240.305516 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -844.814607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.814607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.814607 (E_RNA) where: Base-Base interactions energy: -575.181 where: short stacking energy: -244.074 Base-Backbone interact. energy: 1.159 local terms energy: -270.793175 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -799.587513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.587513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.587513 (E_RNA) where: Base-Base interactions energy: -558.119 where: short stacking energy: -227.557 Base-Backbone interact. energy: -1.751 local terms energy: -239.717286 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -791.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.853899 (E_RNA) where: Base-Base interactions energy: -549.730 where: short stacking energy: -242.371 Base-Backbone interact. energy: -0.422 local terms energy: -241.702654 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -766.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.710582 (E_RNA) where: Base-Base interactions energy: -532.004 where: short stacking energy: -215.507 Base-Backbone interact. energy: -2.384 local terms energy: -232.322961 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -66.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -657.610517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.610517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.610517 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -184.114 Base-Backbone interact. energy: -0.282 local terms energy: -232.387088 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -561.606600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606600 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -161.002 Base-Backbone interact. energy: 1.031 local terms energy: -184.093643 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -313.459393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.459393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.459393 (E_RNA) where: Base-Base interactions energy: -175.352 where: short stacking energy: -107.474 Base-Backbone interact. energy: 3.457 local terms energy: -141.564474 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -198.063775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.063775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.063775 (E_RNA) where: Base-Base interactions energy: -66.990 where: short stacking energy: -61.049 Base-Backbone interact. energy: -1.121 local terms energy: -129.952340 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -889.490523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.490523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.490523 (E_RNA) where: Base-Base interactions energy: -641.084 where: short stacking energy: -254.993 Base-Backbone interact. energy: 1.474 local terms energy: -249.880678 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -73.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -835.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.785198 (E_RNA) where: Base-Base interactions energy: -579.505 where: short stacking energy: -245.826 Base-Backbone interact. energy: -1.127 local terms energy: -255.153252 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -851.236949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.236949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.236949 (E_RNA) where: Base-Base interactions energy: -586.110 where: short stacking energy: -252.633 Base-Backbone interact. energy: -0.440 local terms energy: -264.687292 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -50.772 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -75.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -806.364148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.364148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.364148 (E_RNA) where: Base-Base interactions energy: -562.122 where: short stacking energy: -237.446 Base-Backbone interact. energy: -1.913 local terms energy: -242.328906 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -761.796898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.796898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.796898 (E_RNA) where: Base-Base interactions energy: -532.484 where: short stacking energy: -223.349 Base-Backbone interact. energy: -0.864 local terms energy: -228.449355 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -733.772369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.772369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.772369 (E_RNA) where: Base-Base interactions energy: -508.400 where: short stacking energy: -208.805 Base-Backbone interact. energy: -1.059 local terms energy: -224.313851 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -640.551562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.551562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.551562 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -174.352 Base-Backbone interact. energy: 0.738 local terms energy: -205.949762 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -568.855678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.855678 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.468 local terms energy: -190.997760 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -315.879939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.879939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879939 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -81.449 Base-Backbone interact. energy: -1.635 local terms energy: -168.485760 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -194.232006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.232006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.232006 (E_RNA) where: Base-Base interactions energy: -75.792 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.454 local terms energy: -117.985701 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -884.503007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.503007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.503007 (E_RNA) where: Base-Base interactions energy: -625.358 where: short stacking energy: -260.558 Base-Backbone interact. energy: -0.394 local terms energy: -258.751329 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -76.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -841.836697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.836697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.836697 (E_RNA) where: Base-Base interactions energy: -576.768 where: short stacking energy: -248.144 Base-Backbone interact. energy: -3.020 local terms energy: -262.048360 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -851.747970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.747970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.747970 (E_RNA) where: Base-Base interactions energy: -600.460 where: short stacking energy: -253.667 Base-Backbone interact. energy: -0.358 local terms energy: -250.930476 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -825.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.788329 (E_RNA) where: Base-Base interactions energy: -577.290 where: short stacking energy: -234.892 Base-Backbone interact. energy: 1.460 local terms energy: -249.958428 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -75.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -788.515396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.515396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.515396 (E_RNA) where: Base-Base interactions energy: -553.839 where: short stacking energy: -240.558 Base-Backbone interact. energy: -1.128 local terms energy: -233.547902 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -71.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -723.806175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.806175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.806175 (E_RNA) where: Base-Base interactions energy: -503.764 where: short stacking energy: -217.097 Base-Backbone interact. energy: -2.077 local terms energy: -217.965247 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -650.381752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.381752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.381752 (E_RNA) where: Base-Base interactions energy: -448.141 where: short stacking energy: -193.949 Base-Backbone interact. energy: -1.116 local terms energy: -201.125102 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -588.666448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.666448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.666448 (E_RNA) where: Base-Base interactions energy: -389.375 where: short stacking energy: -181.141 Base-Backbone interact. energy: 1.980 local terms energy: -201.271217 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -296.575100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.575100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.575100 (E_RNA) where: Base-Base interactions energy: -158.396 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.597 local terms energy: -137.581743 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -200.371305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.371305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.371305 (E_RNA) where: Base-Base interactions energy: -65.836 where: short stacking energy: -58.393 Base-Backbone interact. energy: 1.082 local terms energy: -135.617872 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: 7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -872.282305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.282305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.282305 (E_RNA) where: Base-Base interactions energy: -599.741 where: short stacking energy: -265.571 Base-Backbone interact. energy: -1.314 local terms energy: -271.227531 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -857.278896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.278896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.278896 (E_RNA) where: Base-Base interactions energy: -608.184 where: short stacking energy: -247.528 Base-Backbone interact. energy: -1.416 local terms energy: -247.679190 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -72.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -849.598879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.598879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.598879 (E_RNA) where: Base-Base interactions energy: -578.612 where: short stacking energy: -252.694 Base-Backbone interact. energy: -0.886 local terms energy: -270.100901 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -852.584242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.584242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.584242 (E_RNA) where: Base-Base interactions energy: -596.027 where: short stacking energy: -249.581 Base-Backbone interact. energy: -0.052 local terms energy: -256.504922 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -80.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -752.266767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.266767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.266767 (E_RNA) where: Base-Base interactions energy: -528.423 where: short stacking energy: -202.959 Base-Backbone interact. energy: -1.140 local terms energy: -222.704408 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -738.487641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.487641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.487641 (E_RNA) where: Base-Base interactions energy: -497.870 where: short stacking energy: -207.085 Base-Backbone interact. energy: 0.833 local terms energy: -241.450955 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -63.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -661.323251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.323251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323251 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -200.833 Base-Backbone interact. energy: -1.945 local terms energy: -214.881011 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -586.012352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.012352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012352 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.320 local terms energy: -204.812693 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -279.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104870 (E_RNA) where: Base-Base interactions energy: -129.302 where: short stacking energy: -77.423 Base-Backbone interact. energy: -1.339 local terms energy: -148.464230 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -195.359897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.359897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.359897 (E_RNA) where: Base-Base interactions energy: -59.738 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.824 local terms energy: -134.797179 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -881.743758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.743758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.743758 (E_RNA) where: Base-Base interactions energy: -613.063 where: short stacking energy: -269.391 Base-Backbone interact. energy: -0.773 local terms energy: -267.907150 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -872.417143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.417143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.417143 (E_RNA) where: Base-Base interactions energy: -617.338 where: short stacking energy: -249.491 Base-Backbone interact. energy: -1.376 local terms energy: -253.702981 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -69.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -832.902700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.902700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.902700 (E_RNA) where: Base-Base interactions energy: -578.853 where: short stacking energy: -247.436 Base-Backbone interact. energy: -1.276 local terms energy: -252.774033 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -75.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -835.368350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.368350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.368350 (E_RNA) where: Base-Base interactions energy: -585.546 where: short stacking energy: -257.537 Base-Backbone interact. energy: -0.096 local terms energy: -249.726210 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -763.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.436492 (E_RNA) where: Base-Base interactions energy: -527.449 where: short stacking energy: -209.952 Base-Backbone interact. energy: -0.573 local terms energy: -235.414344 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -66.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -727.182611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.182611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.182611 (E_RNA) where: Base-Base interactions energy: -509.896 where: short stacking energy: -222.674 Base-Backbone interact. energy: 0.077 local terms energy: -217.363971 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -68.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -638.057476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.057476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.057476 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -186.534 Base-Backbone interact. energy: -1.097 local terms energy: -207.974676 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -591.795895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795895 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -176.439 Base-Backbone interact. energy: -0.403 local terms energy: -205.530507 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -294.668711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.668711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.668711 (E_RNA) where: Base-Base interactions energy: -158.948 where: short stacking energy: -98.293 Base-Backbone interact. energy: -0.474 local terms energy: -135.246730 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -196.350016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.350016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.350016 (E_RNA) where: Base-Base interactions energy: -71.780 where: short stacking energy: -57.779 Base-Backbone interact. energy: -0.613 local terms energy: -123.957321 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: 8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -876.357771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.357771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.357771 (E_RNA) where: Base-Base interactions energy: -625.838 where: short stacking energy: -263.294 Base-Backbone interact. energy: -0.694 local terms energy: -249.826118 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -864.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.054091 (E_RNA) where: Base-Base interactions energy: -613.057 where: short stacking energy: -260.663 Base-Backbone interact. energy: -0.781 local terms energy: -250.215785 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -75.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -854.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.672079 (E_RNA) where: Base-Base interactions energy: -591.600 where: short stacking energy: -253.197 Base-Backbone interact. energy: -0.582 local terms energy: -262.489913 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -78.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -820.365871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.365871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.365871 (E_RNA) where: Base-Base interactions energy: -568.934 where: short stacking energy: -225.344 Base-Backbone interact. energy: -0.700 local terms energy: -250.732203 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -781.119230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.119230 (E_RNA) where: Base-Base interactions energy: -532.431 where: short stacking energy: -234.022 Base-Backbone interact. energy: -1.304 local terms energy: -247.384119 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -734.119372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.119372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.119372 (E_RNA) where: Base-Base interactions energy: -512.102 where: short stacking energy: -222.123 Base-Backbone interact. energy: -1.599 local terms energy: -220.418473 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -668.731306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.731306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.731306 (E_RNA) where: Base-Base interactions energy: -447.647 where: short stacking energy: -197.779 Base-Backbone interact. energy: -1.725 local terms energy: -219.359075 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -599.164445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164445 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -173.033 Base-Backbone interact. energy: -0.727 local terms energy: -188.547881 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -293.257404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.257404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.257404 (E_RNA) where: Base-Base interactions energy: -158.112 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.908 local terms energy: -134.237442 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -194.716340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.716340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.716340 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -55.439 Base-Backbone interact. energy: -1.100 local terms energy: -130.097784 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -888.847806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.847806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.847806 (E_RNA) where: Base-Base interactions energy: -631.899 where: short stacking energy: -265.863 Base-Backbone interact. energy: -0.597 local terms energy: -256.351862 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -861.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.560287 (E_RNA) where: Base-Base interactions energy: -603.156 where: short stacking energy: -253.016 Base-Backbone interact. energy: -2.078 local terms energy: -256.326662 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -50.573 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -842.597285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.597285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.597285 (E_RNA) where: Base-Base interactions energy: -578.702 where: short stacking energy: -232.985 Base-Backbone interact. energy: -1.200 local terms energy: -262.694692 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -805.673069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.673069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.673069 (E_RNA) where: Base-Base interactions energy: -572.441 where: short stacking energy: -242.157 Base-Backbone interact. energy: -0.166 local terms energy: -233.065902 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -759.465790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.465790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.465790 (E_RNA) where: Base-Base interactions energy: -535.811 where: short stacking energy: -213.430 Base-Backbone interact. energy: -0.745 local terms energy: -222.909535 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -64.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -713.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.709476 (E_RNA) where: Base-Base interactions energy: -486.118 where: short stacking energy: -198.307 Base-Backbone interact. energy: -0.794 local terms energy: -226.797451 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -53.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -638.831293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.831293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.831293 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -184.831 Base-Backbone interact. energy: -0.192 local terms energy: -208.670453 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -630.638609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.638609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.638609 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -187.316 Base-Backbone interact. energy: 1.070 local terms energy: -202.390089 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -320.483501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.483501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.483501 (E_RNA) where: Base-Base interactions energy: -159.558 where: short stacking energy: -103.553 Base-Backbone interact. energy: -1.359 local terms energy: -159.566756 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -188.096773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.096773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.096773 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -60.213 Base-Backbone interact. energy: 0.013 local terms energy: -117.965423 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: 7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -858.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.200023 (E_RNA) where: Base-Base interactions energy: -592.209 where: short stacking energy: -246.707 Base-Backbone interact. energy: -1.325 local terms energy: -264.666012 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -873.083886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.083886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.083886 (E_RNA) where: Base-Base interactions energy: -624.238 where: short stacking energy: -254.132 Base-Backbone interact. energy: -0.437 local terms energy: -248.408093 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -825.128571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.128571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.128571 (E_RNA) where: Base-Base interactions energy: -572.223 where: short stacking energy: -235.680 Base-Backbone interact. energy: -0.745 local terms energy: -252.160800 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -819.172298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.172298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.172298 (E_RNA) where: Base-Base interactions energy: -564.370 where: short stacking energy: -238.533 Base-Backbone interact. energy: -1.614 local terms energy: -253.188310 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -765.222332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.222332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.222332 (E_RNA) where: Base-Base interactions energy: -538.960 where: short stacking energy: -225.834 Base-Backbone interact. energy: -0.450 local terms energy: -225.812493 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -733.428400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.428400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.428400 (E_RNA) where: Base-Base interactions energy: -495.750 where: short stacking energy: -200.141 Base-Backbone interact. energy: -1.668 local terms energy: -236.009583 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -634.282543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.282543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282543 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -191.101 Base-Backbone interact. energy: -0.279 local terms energy: -198.169278 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -630.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.551286 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.608 local terms energy: -197.699624 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -212.011745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.011745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.011745 (E_RNA) where: Base-Base interactions energy: -69.189 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.501 local terms energy: -142.321234 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -278.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.736953 (E_RNA) where: Base-Base interactions energy: -151.576 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.717 local terms energy: -126.443891 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -869.878931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.878931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.878931 (E_RNA) where: Base-Base interactions energy: -606.804 where: short stacking energy: -256.822 Base-Backbone interact. energy: -0.885 local terms energy: -262.190437 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -864.869698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.869698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.869698 (E_RNA) where: Base-Base interactions energy: -630.594 where: short stacking energy: -250.215 Base-Backbone interact. energy: 0.505 local terms energy: -234.780368 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -813.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.795544 (E_RNA) where: Base-Base interactions energy: -559.827 where: short stacking energy: -248.192 Base-Backbone interact. energy: -1.464 local terms energy: -252.504660 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -78.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -851.734771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.734771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.734771 (E_RNA) where: Base-Base interactions energy: -587.027 where: short stacking energy: -244.663 Base-Backbone interact. energy: -2.298 local terms energy: -262.409207 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -78.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -784.696653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.696653 (E_RNA) where: Base-Base interactions energy: -541.694 where: short stacking energy: -223.339 Base-Backbone interact. energy: -0.168 local terms energy: -242.834725 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -753.163696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.163696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.163696 (E_RNA) where: Base-Base interactions energy: -507.791 where: short stacking energy: -215.093 Base-Backbone interact. energy: -1.162 local terms energy: -244.210293 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -56.080 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -641.953683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.953683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.953683 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.252 local terms energy: -199.386865 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -631.004605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.004605 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -176.902 Base-Backbone interact. energy: 0.114 local terms energy: -216.008308 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -199.949249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.949249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.949249 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.605 local terms energy: -126.493811 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -267.780663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.780663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.780663 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -82.709 Base-Backbone interact. energy: 0.148 local terms energy: -133.078154 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -866.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.131710 (E_RNA) where: Base-Base interactions energy: -605.934 where: short stacking energy: -250.042 Base-Backbone interact. energy: -0.777 local terms energy: -259.420638 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -869.914329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.914329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.914329 (E_RNA) where: Base-Base interactions energy: -618.181 where: short stacking energy: -237.086 Base-Backbone interact. energy: -0.225 local terms energy: -251.508159 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -71.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -848.661543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.661543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.661543 (E_RNA) where: Base-Base interactions energy: -596.294 where: short stacking energy: -245.650 Base-Backbone interact. energy: 1.571 local terms energy: -253.938962 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -76.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -794.235532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.235532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.235532 (E_RNA) where: Base-Base interactions energy: -553.749 where: short stacking energy: -242.203 Base-Backbone interact. energy: -2.664 local terms energy: -237.821858 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -79.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -798.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.405535 (E_RNA) where: Base-Base interactions energy: -560.737 where: short stacking energy: -237.278 Base-Backbone interact. energy: -0.763 local terms energy: -236.906376 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -73.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -712.278406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.278406 (E_RNA) where: Base-Base interactions energy: -496.637 where: short stacking energy: -198.377 Base-Backbone interact. energy: -0.027 local terms energy: -215.615271 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -61.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -682.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981164 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -211.644 Base-Backbone interact. energy: -0.509 local terms energy: -213.669096 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -583.024191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.024191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024191 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -157.064 Base-Backbone interact. energy: -2.756 local terms energy: -184.925624 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -287.457298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.457298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.457298 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -79.160 Base-Backbone interact. energy: -0.864 local terms energy: -143.673586 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -202.407388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407388 (E_RNA) where: Base-Base interactions energy: -50.834 where: short stacking energy: -39.625 Base-Backbone interact. energy: 1.173 local terms energy: -152.746562 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -876.825283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.825283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.825283 (E_RNA) where: Base-Base interactions energy: -609.816 where: short stacking energy: -258.621 Base-Backbone interact. energy: -1.476 local terms energy: -265.534057 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -878.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.881980 (E_RNA) where: Base-Base interactions energy: -616.228 where: short stacking energy: -255.035 Base-Backbone interact. energy: -2.851 local terms energy: -259.803118 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -52.460 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -73.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -830.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.589846 (E_RNA) where: Base-Base interactions energy: -582.813 where: short stacking energy: -250.114 Base-Backbone interact. energy: -1.030 local terms energy: -246.746767 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -814.186032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.186032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.186032 (E_RNA) where: Base-Base interactions energy: -580.411 where: short stacking energy: -238.678 Base-Backbone interact. energy: -1.377 local terms energy: -232.398475 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -792.587189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.587189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.587189 (E_RNA) where: Base-Base interactions energy: -543.031 where: short stacking energy: -228.106 Base-Backbone interact. energy: 0.996 local terms energy: -250.551812 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -71.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -734.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.064141 (E_RNA) where: Base-Base interactions energy: -509.072 where: short stacking energy: -219.688 Base-Backbone interact. energy: -0.245 local terms energy: -224.746939 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -691.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.963114 (E_RNA) where: Base-Base interactions energy: -464.954 where: short stacking energy: -191.828 Base-Backbone interact. energy: -0.552 local terms energy: -226.456293 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -57.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -589.350745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.350745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.350745 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.198 local terms energy: -198.502949 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -287.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.352291 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -86.446 Base-Backbone interact. energy: 1.734 local terms energy: -143.031567 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -199.405568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.405568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.405568 (E_RNA) where: Base-Base interactions energy: -71.559 where: short stacking energy: -60.827 Base-Backbone interact. energy: -0.418 local terms energy: -127.427706 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: 11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -892.548253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.548253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.548253 (E_RNA) where: Base-Base interactions energy: -634.625 where: short stacking energy: -257.774 Base-Backbone interact. energy: -0.530 local terms energy: -257.392326 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -860.562377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.562377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.562377 (E_RNA) where: Base-Base interactions energy: -609.404 where: short stacking energy: -255.706 Base-Backbone interact. energy: -0.538 local terms energy: -250.620565 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -832.478122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.478122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.478122 (E_RNA) where: Base-Base interactions energy: -582.178 where: short stacking energy: -247.717 Base-Backbone interact. energy: -0.155 local terms energy: -250.145152 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -73.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -807.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.821896 (E_RNA) where: Base-Base interactions energy: -563.977 where: short stacking energy: -235.565 Base-Backbone interact. energy: -1.196 local terms energy: -242.648829 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -787.113831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.113831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.113831 (E_RNA) where: Base-Base interactions energy: -550.622 where: short stacking energy: -234.318 Base-Backbone interact. energy: -0.679 local terms energy: -235.813299 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -75.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -726.246946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.246946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.246946 (E_RNA) where: Base-Base interactions energy: -506.191 where: short stacking energy: -205.851 Base-Backbone interact. energy: -0.826 local terms energy: -219.229098 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -696.318069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.318069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.318069 (E_RNA) where: Base-Base interactions energy: -466.683 where: short stacking energy: -199.638 Base-Backbone interact. energy: -0.945 local terms energy: -228.690344 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -643.335281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.335281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.335281 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -187.977 Base-Backbone interact. energy: -1.159 local terms energy: -202.732460 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -283.778494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778494 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -77.298 Base-Backbone interact. energy: -1.051 local terms energy: -140.470349 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: 6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -197.003923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.003923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.003923 (E_RNA) where: Base-Base interactions energy: -74.029 where: short stacking energy: -58.111 Base-Backbone interact. energy: 0.478 local terms energy: -123.453318 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -888.206835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.206835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.206835 (E_RNA) where: Base-Base interactions energy: -617.192 where: short stacking energy: -250.841 Base-Backbone interact. energy: -0.486 local terms energy: -270.529090 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -73.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -864.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.551298 (E_RNA) where: Base-Base interactions energy: -603.076 where: short stacking energy: -258.420 Base-Backbone interact. energy: -2.134 local terms energy: -259.341962 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -835.212571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.212571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.212571 (E_RNA) where: Base-Base interactions energy: -585.971 where: short stacking energy: -249.230 Base-Backbone interact. energy: -1.277 local terms energy: -247.964602 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -808.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.849928 (E_RNA) where: Base-Base interactions energy: -556.369 where: short stacking energy: -233.922 Base-Backbone interact. energy: 2.001 local terms energy: -254.481242 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -763.896674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.896674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.896674 (E_RNA) where: Base-Base interactions energy: -526.973 where: short stacking energy: -208.445 Base-Backbone interact. energy: -1.029 local terms energy: -235.894954 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -771.066367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.066367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.066367 (E_RNA) where: Base-Base interactions energy: -525.485 where: short stacking energy: -228.270 Base-Backbone interact. energy: -0.237 local terms energy: -245.344051 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -57.887 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -726.370542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.370542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.370542 (E_RNA) where: Base-Base interactions energy: -494.462 where: short stacking energy: -217.606 Base-Backbone interact. energy: -0.267 local terms energy: -231.641365 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -643.408100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.408100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.408100 (E_RNA) where: Base-Base interactions energy: -442.438 where: short stacking energy: -198.175 Base-Backbone interact. energy: -1.744 local terms energy: -199.225724 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -292.565560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.565560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.565560 (E_RNA) where: Base-Base interactions energy: -156.086 where: short stacking energy: -79.643 Base-Backbone interact. energy: -1.018 local terms energy: -135.461741 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -193.398718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.398718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.398718 (E_RNA) where: Base-Base interactions energy: -54.632 where: short stacking energy: -48.582 Base-Backbone interact. energy: -1.204 local terms energy: -137.562711 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -877.728507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.728507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.728507 (E_RNA) where: Base-Base interactions energy: -610.328 where: short stacking energy: -250.664 Base-Backbone interact. energy: -0.194 local terms energy: -267.207251 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -859.060430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.060430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.060430 (E_RNA) where: Base-Base interactions energy: -591.712 where: short stacking energy: -247.122 Base-Backbone interact. energy: -2.098 local terms energy: -265.249778 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -77.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -814.075051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.075051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.075051 (E_RNA) where: Base-Base interactions energy: -556.527 where: short stacking energy: -245.244 Base-Backbone interact. energy: -1.227 local terms energy: -256.321090 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -75.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -822.212050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.212050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.212050 (E_RNA) where: Base-Base interactions energy: -570.805 where: short stacking energy: -234.427 Base-Backbone interact. energy: -1.645 local terms energy: -249.762553 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -72.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -777.262252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.262252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.262252 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -230.894 Base-Backbone interact. energy: -1.166 local terms energy: -233.768531 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -743.528834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.528834 (E_RNA) where: Base-Base interactions energy: -520.482 where: short stacking energy: -218.575 Base-Backbone interact. energy: -0.486 local terms energy: -222.560180 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -655.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894341 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -196.974 Base-Backbone interact. energy: 0.069 local terms energy: -214.427919 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -632.850413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.850413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850413 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.414 local terms energy: -209.947672 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -299.930645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.930645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.930645 (E_RNA) where: Base-Base interactions energy: -171.428 where: short stacking energy: -89.915 Base-Backbone interact. energy: -1.066 local terms energy: -127.436407 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -211.302558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.302558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.302558 (E_RNA) where: Base-Base interactions energy: -69.609 where: short stacking energy: -68.221 Base-Backbone interact. energy: -0.945 local terms energy: -140.748044 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -888.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.956518 (E_RNA) where: Base-Base interactions energy: -622.250 where: short stacking energy: -255.022 Base-Backbone interact. energy: -1.777 local terms energy: -264.928892 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -868.409262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.409262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.409262 (E_RNA) where: Base-Base interactions energy: -612.589 where: short stacking energy: -264.690 Base-Backbone interact. energy: -0.137 local terms energy: -255.683955 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -75.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -818.253687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.253687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.253687 (E_RNA) where: Base-Base interactions energy: -564.982 where: short stacking energy: -243.670 Base-Backbone interact. energy: -0.016 local terms energy: -253.255809 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -800.047883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.047883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.047883 (E_RNA) where: Base-Base interactions energy: -567.004 where: short stacking energy: -234.392 Base-Backbone interact. energy: -0.831 local terms energy: -232.212329 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -76.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -803.273938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.273938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.273938 (E_RNA) where: Base-Base interactions energy: -562.369 where: short stacking energy: -243.967 Base-Backbone interact. energy: 0.007 local terms energy: -240.911930 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -753.552121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.552121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.552121 (E_RNA) where: Base-Base interactions energy: -526.298 where: short stacking energy: -226.440 Base-Backbone interact. energy: -0.312 local terms energy: -226.941609 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -670.774389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.774389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.774389 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -192.698 Base-Backbone interact. energy: -0.392 local terms energy: -210.886717 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -607.721693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721693 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -185.865 Base-Backbone interact. energy: -1.247 local terms energy: -196.191058 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -302.129119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.129119 (E_RNA) where: Base-Base interactions energy: -166.841 where: short stacking energy: -82.556 Base-Backbone interact. energy: 2.044 local terms energy: -137.332114 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -210.045662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.045662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045662 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -39.039 Base-Backbone interact. energy: -0.940 local terms energy: -151.180531 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -888.383750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.383750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.383750 (E_RNA) where: Base-Base interactions energy: -615.811 where: short stacking energy: -257.950 Base-Backbone interact. energy: -0.490 local terms energy: -272.082335 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -877.109151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.109151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.109151 (E_RNA) where: Base-Base interactions energy: -614.793 where: short stacking energy: -249.459 Base-Backbone interact. energy: -1.756 local terms energy: -260.559898 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -818.786284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.786284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.786284 (E_RNA) where: Base-Base interactions energy: -568.574 where: short stacking energy: -236.142 Base-Backbone interact. energy: -1.682 local terms energy: -248.530659 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -824.888712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.888712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.888712 (E_RNA) where: Base-Base interactions energy: -568.470 where: short stacking energy: -245.487 Base-Backbone interact. energy: -0.599 local terms energy: -255.819337 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -792.539528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.539528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.539528 (E_RNA) where: Base-Base interactions energy: -557.633 where: short stacking energy: -223.339 Base-Backbone interact. energy: 0.392 local terms energy: -235.297964 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -761.052791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.052791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.052791 (E_RNA) where: Base-Base interactions energy: -537.844 where: short stacking energy: -228.788 Base-Backbone interact. energy: -0.375 local terms energy: -222.834120 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -655.684051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.684051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.684051 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -192.816 Base-Backbone interact. energy: 1.384 local terms energy: -213.560094 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -572.254592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254592 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.004 local terms energy: -193.297118 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -311.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.679004 (E_RNA) where: Base-Base interactions energy: -157.687 where: short stacking energy: -96.936 Base-Backbone interact. energy: 1.891 local terms energy: -155.883263 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -40.529 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -195.426054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.426054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.426054 (E_RNA) where: Base-Base interactions energy: -66.505 where: short stacking energy: -64.876 Base-Backbone interact. energy: 0.748 local terms energy: -129.668683 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -884.798242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.798242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.798242 (E_RNA) where: Base-Base interactions energy: -618.701 where: short stacking energy: -266.685 Base-Backbone interact. energy: -1.097 local terms energy: -264.999859 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -881.978082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.978082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.978082 (E_RNA) where: Base-Base interactions energy: -616.951 where: short stacking energy: -249.010 Base-Backbone interact. energy: -0.928 local terms energy: -264.098963 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -77.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -805.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.234114 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -231.390 Base-Backbone interact. energy: -2.308 local terms energy: -252.190036 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -69.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -822.922879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.922879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.922879 (E_RNA) where: Base-Base interactions energy: -593.818 where: short stacking energy: -235.350 Base-Backbone interact. energy: 1.764 local terms energy: -230.869665 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -74.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -791.599866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.599866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.599866 (E_RNA) where: Base-Base interactions energy: -559.154 where: short stacking energy: -244.385 Base-Backbone interact. energy: -1.269 local terms energy: -231.176308 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -773.195011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.195011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.195011 (E_RNA) where: Base-Base interactions energy: -528.854 where: short stacking energy: -229.957 Base-Backbone interact. energy: 0.562 local terms energy: -244.903094 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -652.138111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.138111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.138111 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -180.357 Base-Backbone interact. energy: -0.683 local terms energy: -219.612386 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.565240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.565240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565240 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -142.421 Base-Backbone interact. energy: -2.119 local terms energy: -193.016736 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -354.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.065763 (E_RNA) where: Base-Base interactions energy: -203.497 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.664 local terms energy: -149.905076 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -201.912036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912036 (E_RNA) where: Base-Base interactions energy: -58.252 where: short stacking energy: -51.311 Base-Backbone interact. energy: -1.262 local terms energy: -142.397885 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: 7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -884.099895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.099895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.099895 (E_RNA) where: Base-Base interactions energy: -611.033 where: short stacking energy: -267.993 Base-Backbone interact. energy: -0.845 local terms energy: -272.221945 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -877.224016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.224016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.224016 (E_RNA) where: Base-Base interactions energy: -616.549 where: short stacking energy: -248.384 Base-Backbone interact. energy: -0.737 local terms energy: -259.938341 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -830.125297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.125297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.125297 (E_RNA) where: Base-Base interactions energy: -587.067 where: short stacking energy: -256.041 Base-Backbone interact. energy: -0.329 local terms energy: -242.729370 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -817.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.256727 (E_RNA) where: Base-Base interactions energy: -584.116 where: short stacking energy: -252.638 Base-Backbone interact. energy: -0.415 local terms energy: -232.726099 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -794.127902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.127902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.127902 (E_RNA) where: Base-Base interactions energy: -554.360 where: short stacking energy: -223.075 Base-Backbone interact. energy: 0.697 local terms energy: -240.464144 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -39.815 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -777.280819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.280819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.280819 (E_RNA) where: Base-Base interactions energy: -542.285 where: short stacking energy: -227.607 Base-Backbone interact. energy: -2.105 local terms energy: -232.891051 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -642.142808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.142808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.142808 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -191.673 Base-Backbone interact. energy: 0.038 local terms energy: -202.644682 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -606.254625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.254625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254625 (E_RNA) where: Base-Base interactions energy: -412.799 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.617 local terms energy: -192.838935 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -328.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789408 (E_RNA) where: Base-Base interactions energy: -174.868 where: short stacking energy: -97.635 Base-Backbone interact. energy: -0.070 local terms energy: -153.851442 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -213.688710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.688710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.688710 (E_RNA) where: Base-Base interactions energy: -80.296 where: short stacking energy: -61.134 Base-Backbone interact. energy: -1.141 local terms energy: -132.251768 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -42.075 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -878.383760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.383760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.383760 (E_RNA) where: Base-Base interactions energy: -595.163 where: short stacking energy: -257.582 Base-Backbone interact. energy: -0.816 local terms energy: -282.405350 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -83.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -879.273769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.273769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.273769 (E_RNA) where: Base-Base interactions energy: -629.899 where: short stacking energy: -246.363 Base-Backbone interact. energy: 1.507 local terms energy: -250.881815 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -843.970144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.970144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.970144 (E_RNA) where: Base-Base interactions energy: -597.780 where: short stacking energy: -246.692 Base-Backbone interact. energy: -0.573 local terms energy: -245.616670 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -77.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -795.438246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.438246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.438246 (E_RNA) where: Base-Base interactions energy: -561.299 where: short stacking energy: -242.197 Base-Backbone interact. energy: -0.262 local terms energy: -233.877644 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -789.314976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.314976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.314976 (E_RNA) where: Base-Base interactions energy: -554.179 where: short stacking energy: -222.384 Base-Backbone interact. energy: -0.831 local terms energy: -234.304272 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -736.642795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.642795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.642795 (E_RNA) where: Base-Base interactions energy: -503.067 where: short stacking energy: -212.479 Base-Backbone interact. energy: -0.552 local terms energy: -233.024703 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -635.344926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.344926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.344926 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -172.891 Base-Backbone interact. energy: 0.352 local terms energy: -216.857671 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -605.373886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373886 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.275 local terms energy: -192.752832 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -325.455934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.455934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.455934 (E_RNA) where: Base-Base interactions energy: -173.509 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.250 local terms energy: -151.697748 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -215.320864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.320864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.320864 (E_RNA) where: Base-Base interactions energy: -87.331 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.601 local terms energy: -127.389246 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: 7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -882.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.390382 (E_RNA) where: Base-Base interactions energy: -627.057 where: short stacking energy: -261.548 Base-Backbone interact. energy: -0.980 local terms energy: -254.353489 where: bonds (distance) C4'-P energy: -53.784 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -860.880723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.880723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.880723 (E_RNA) where: Base-Base interactions energy: -615.226 where: short stacking energy: -271.492 Base-Backbone interact. energy: -0.777 local terms energy: -244.877869 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -846.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.668845 (E_RNA) where: Base-Base interactions energy: -587.890 where: short stacking energy: -257.774 Base-Backbone interact. energy: -0.219 local terms energy: -258.560275 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -801.221985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.221985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.221985 (E_RNA) where: Base-Base interactions energy: -557.684 where: short stacking energy: -237.713 Base-Backbone interact. energy: -0.809 local terms energy: -242.729235 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -804.986967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.986967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.986967 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -224.674 Base-Backbone interact. energy: -0.922 local terms energy: -255.816946 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -742.483472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.483472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.483472 (E_RNA) where: Base-Base interactions energy: -519.254 where: short stacking energy: -207.242 Base-Backbone interact. energy: 0.093 local terms energy: -223.322861 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -637.680914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.680914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.680914 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -177.352 Base-Backbone interact. energy: -1.959 local terms energy: -207.981375 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -647.547061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.547061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.547061 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -189.058 Base-Backbone interact. energy: -1.604 local terms energy: -201.467832 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -295.151111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.151111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.151111 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.701 local terms energy: -151.192584 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -189.788752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.788752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.788752 (E_RNA) where: Base-Base interactions energy: -57.269 where: short stacking energy: -50.701 Base-Backbone interact. energy: -2.116 local terms energy: -130.404174 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -889.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.426295 (E_RNA) where: Base-Base interactions energy: -629.534 where: short stacking energy: -256.955 Base-Backbone interact. energy: -1.097 local terms energy: -258.795318 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -865.647550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.647550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.647550 (E_RNA) where: Base-Base interactions energy: -598.369 where: short stacking energy: -255.450 Base-Backbone interact. energy: 0.696 local terms energy: -267.974669 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -860.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.998478 (E_RNA) where: Base-Base interactions energy: -595.703 where: short stacking energy: -258.932 Base-Backbone interact. energy: -0.094 local terms energy: -265.202107 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -80.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -814.178565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.178565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.178565 (E_RNA) where: Base-Base interactions energy: -575.022 where: short stacking energy: -236.412 Base-Backbone interact. energy: -0.243 local terms energy: -238.913516 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -796.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.464405 (E_RNA) where: Base-Base interactions energy: -553.913 where: short stacking energy: -239.555 Base-Backbone interact. energy: -1.140 local terms energy: -241.411423 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -749.561141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.561141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.561141 (E_RNA) where: Base-Base interactions energy: -525.260 where: short stacking energy: -222.501 Base-Backbone interact. energy: -1.926 local terms energy: -222.374814 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -630.671315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.671315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.671315 (E_RNA) where: Base-Base interactions energy: -423.730 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.767 local terms energy: -206.174712 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -615.612921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.612921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.612921 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.751 local terms energy: -212.777437 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -321.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.367074 (E_RNA) where: Base-Base interactions energy: -163.713 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.771 local terms energy: -156.883118 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -212.005212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.005212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.005212 (E_RNA) where: Base-Base interactions energy: -74.540 where: short stacking energy: -51.998 Base-Backbone interact. energy: -1.851 local terms energy: -135.614617 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -879.637202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.637202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.637202 (E_RNA) where: Base-Base interactions energy: -615.264 where: short stacking energy: -259.908 Base-Backbone interact. energy: -0.741 local terms energy: -263.631741 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -79.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -877.363776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.363776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.363776 (E_RNA) where: Base-Base interactions energy: -616.152 where: short stacking energy: -252.103 Base-Backbone interact. energy: 0.722 local terms energy: -261.933894 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -53.780 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -832.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.907775 (E_RNA) where: Base-Base interactions energy: -587.691 where: short stacking energy: -246.527 Base-Backbone interact. energy: -1.854 local terms energy: -243.362567 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -840.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.112697 (E_RNA) where: Base-Base interactions energy: -586.099 where: short stacking energy: -242.906 Base-Backbone interact. energy: -0.452 local terms energy: -253.562548 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -806.660781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.660781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.660781 (E_RNA) where: Base-Base interactions energy: -574.688 where: short stacking energy: -229.853 Base-Backbone interact. energy: -1.906 local terms energy: -230.066779 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -74.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -746.070666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.070666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.070666 (E_RNA) where: Base-Base interactions energy: -505.540 where: short stacking energy: -212.685 Base-Backbone interact. energy: -0.311 local terms energy: -240.220377 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -625.191259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.191259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.191259 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -183.107 Base-Backbone interact. energy: 0.068 local terms energy: -203.146858 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -599.917591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917591 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -174.353 Base-Backbone interact. energy: -1.306 local terms energy: -201.475761 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -301.825209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825209 (E_RNA) where: Base-Base interactions energy: -144.111 where: short stacking energy: -88.069 Base-Backbone interact. energy: -1.722 local terms energy: -155.992421 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -200.450098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.450098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.450098 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -54.991 Base-Backbone interact. energy: -0.737 local terms energy: -138.898062 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -878.437164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.437164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.437164 (E_RNA) where: Base-Base interactions energy: -624.050 where: short stacking energy: -262.074 Base-Backbone interact. energy: -0.715 local terms energy: -253.672180 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -76.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -855.753718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.753718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.753718 (E_RNA) where: Base-Base interactions energy: -608.058 where: short stacking energy: -245.988 Base-Backbone interact. energy: -0.245 local terms energy: -247.450840 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -70.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -830.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.192342 (E_RNA) where: Base-Base interactions energy: -578.361 where: short stacking energy: -236.279 Base-Backbone interact. energy: -2.034 local terms energy: -249.797246 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -856.729450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.729450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.729450 (E_RNA) where: Base-Base interactions energy: -606.631 where: short stacking energy: -259.031 Base-Backbone interact. energy: -1.700 local terms energy: -248.398539 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -825.834319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.834319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.834319 (E_RNA) where: Base-Base interactions energy: -574.222 where: short stacking energy: -234.541 Base-Backbone interact. energy: -1.501 local terms energy: -250.111761 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -744.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.305168 (E_RNA) where: Base-Base interactions energy: -524.388 where: short stacking energy: -213.292 Base-Backbone interact. energy: -0.578 local terms energy: -219.340067 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -636.550485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.550485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.550485 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -186.782 Base-Backbone interact. energy: 0.699 local terms energy: -213.792076 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -576.155656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155656 (E_RNA) where: Base-Base interactions energy: -386.621 where: short stacking energy: -158.164 Base-Backbone interact. energy: 0.553 local terms energy: -190.087670 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -290.584885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.584885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.584885 (E_RNA) where: Base-Base interactions energy: -152.309 where: short stacking energy: -89.533 Base-Backbone interact. energy: -1.915 local terms energy: -136.360407 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -192.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.815179 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.759 local terms energy: -131.037662 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -873.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.219409 (E_RNA) where: Base-Base interactions energy: -623.817 where: short stacking energy: -268.299 Base-Backbone interact. energy: -0.540 local terms energy: -248.862403 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -859.795863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.795863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.795863 (E_RNA) where: Base-Base interactions energy: -610.025 where: short stacking energy: -250.538 Base-Backbone interact. energy: -0.694 local terms energy: -249.076244 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -72.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -856.504658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.504658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.504658 (E_RNA) where: Base-Base interactions energy: -609.424 where: short stacking energy: -265.273 Base-Backbone interact. energy: -0.659 local terms energy: -246.422328 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -807.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.893627 (E_RNA) where: Base-Base interactions energy: -556.611 where: short stacking energy: -233.206 Base-Backbone interact. energy: 3.091 local terms energy: -254.373825 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -822.098447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.098447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.098447 (E_RNA) where: Base-Base interactions energy: -578.055 where: short stacking energy: -239.852 Base-Backbone interact. energy: -1.722 local terms energy: -242.321697 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -750.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.485668 (E_RNA) where: Base-Base interactions energy: -521.499 where: short stacking energy: -221.583 Base-Backbone interact. energy: 0.593 local terms energy: -229.579803 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -628.833740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.833740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.833740 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -188.480 Base-Backbone interact. energy: 7.984 local terms energy: -223.525449 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -585.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.431149 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -176.309 Base-Backbone interact. energy: -1.074 local terms energy: -197.469136 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -300.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.384356 (E_RNA) where: Base-Base interactions energy: -160.485 where: short stacking energy: -83.285 Base-Backbone interact. energy: 2.081 local terms energy: -141.979658 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -184.367132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.367132 (E_RNA) where: Base-Base interactions energy: -67.513 where: short stacking energy: -59.572 Base-Backbone interact. energy: 1.770 local terms energy: -118.624052 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -877.546254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.546254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.546254 (E_RNA) where: Base-Base interactions energy: -612.876 where: short stacking energy: -268.548 Base-Backbone interact. energy: -0.424 local terms energy: -264.246453 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -857.961834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.961834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.961834 (E_RNA) where: Base-Base interactions energy: -597.953 where: short stacking energy: -248.143 Base-Backbone interact. energy: -2.269 local terms energy: -257.739769 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -68.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -862.389958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.389958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.389958 (E_RNA) where: Base-Base interactions energy: -610.062 where: short stacking energy: -251.474 Base-Backbone interact. energy: -0.745 local terms energy: -251.583848 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -36.451 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -811.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.254772 (E_RNA) where: Base-Base interactions energy: -562.675 where: short stacking energy: -238.681 Base-Backbone interact. energy: -1.189 local terms energy: -247.391198 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -78.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -774.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.403491 (E_RNA) where: Base-Base interactions energy: -548.122 where: short stacking energy: -225.777 Base-Backbone interact. energy: -2.281 local terms energy: -224.000876 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -762.940687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.940687 (E_RNA) where: Base-Base interactions energy: -532.334 where: short stacking energy: -218.772 Base-Backbone interact. energy: -0.205 local terms energy: -230.401165 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -636.428650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.428650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.428650 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -193.977 Base-Backbone interact. energy: -1.272 local terms energy: -195.594288 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -572.224904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.224904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224904 (E_RNA) where: Base-Base interactions energy: -393.587 where: short stacking energy: -181.928 Base-Backbone interact. energy: -1.150 local terms energy: -177.487796 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -353.648261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.648261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.648261 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -99.965 Base-Backbone interact. energy: -0.728 local terms energy: -159.646098 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -201.979361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.979361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.979361 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -61.040 Base-Backbone interact. energy: 2.057 local terms energy: -132.427539 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: 9.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -875.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.571081 (E_RNA) where: Base-Base interactions energy: -617.115 where: short stacking energy: -259.763 Base-Backbone interact. energy: -0.170 local terms energy: -258.286183 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -77.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -876.097269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.097269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.097269 (E_RNA) where: Base-Base interactions energy: -613.319 where: short stacking energy: -258.098 Base-Backbone interact. energy: -0.450 local terms energy: -262.328597 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -854.463494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.463494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.463494 (E_RNA) where: Base-Base interactions energy: -608.326 where: short stacking energy: -242.600 Base-Backbone interact. energy: -0.411 local terms energy: -245.726248 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -830.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.463530 (E_RNA) where: Base-Base interactions energy: -575.601 where: short stacking energy: -244.039 Base-Backbone interact. energy: -1.312 local terms energy: -253.550384 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -80.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -758.543266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.543266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.543266 (E_RNA) where: Base-Base interactions energy: -546.924 where: short stacking energy: -234.346 Base-Backbone interact. energy: -1.263 local terms energy: -210.355986 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -753.431505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.431505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.431505 (E_RNA) where: Base-Base interactions energy: -521.204 where: short stacking energy: -219.521 Base-Backbone interact. energy: 0.046 local terms energy: -232.273578 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -637.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.616886 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -176.786 Base-Backbone interact. energy: -0.885 local terms energy: -212.764182 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -591.283798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283798 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -178.712 Base-Backbone interact. energy: -2.130 local terms energy: -196.905048 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -331.802802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.802802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.802802 (E_RNA) where: Base-Base interactions energy: -201.074 where: short stacking energy: -88.776 Base-Backbone interact. energy: 0.578 local terms energy: -131.306159 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -237.719543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.719543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.719543 (E_RNA) where: Base-Base interactions energy: -107.756 where: short stacking energy: -74.707 Base-Backbone interact. energy: -0.428 local terms energy: -129.535355 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -883.598512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.598512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.598512 (E_RNA) where: Base-Base interactions energy: -616.524 where: short stacking energy: -269.040 Base-Backbone interact. energy: -0.717 local terms energy: -266.357849 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -856.397252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.397252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.397252 (E_RNA) where: Base-Base interactions energy: -595.998 where: short stacking energy: -242.232 Base-Backbone interact. energy: -0.270 local terms energy: -260.128393 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -57.113 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -72.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -854.199654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.199654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.199654 (E_RNA) where: Base-Base interactions energy: -602.026 where: short stacking energy: -260.304 Base-Backbone interact. energy: -0.923 local terms energy: -251.250213 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -81.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -802.085416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.085416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.085416 (E_RNA) where: Base-Base interactions energy: -544.703 where: short stacking energy: -223.250 Base-Backbone interact. energy: -0.716 local terms energy: -256.666454 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -75.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -765.020755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.020755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020755 (E_RNA) where: Base-Base interactions energy: -532.562 where: short stacking energy: -221.594 Base-Backbone interact. energy: 0.892 local terms energy: -233.351029 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -747.036320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.036320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.036320 (E_RNA) where: Base-Base interactions energy: -525.528 where: short stacking energy: -215.708 Base-Backbone interact. energy: -0.256 local terms energy: -221.252241 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -620.803409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.803409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.803409 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -175.827 Base-Backbone interact. energy: -0.898 local terms energy: -208.162996 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -585.238041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238041 (E_RNA) where: Base-Base interactions energy: -379.245 where: short stacking energy: -179.480 Base-Backbone interact. energy: -1.209 local terms energy: -204.783760 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -339.982098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.982098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.982098 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -83.959 Base-Backbone interact. energy: -1.754 local terms energy: -145.334621 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -192.284927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.284927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.284927 (E_RNA) where: Base-Base interactions energy: -62.735 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.558 local terms energy: -128.991724 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: 11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -885.743568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.743568 (E_RNA) where: Base-Base interactions energy: -610.599 where: short stacking energy: -262.058 Base-Backbone interact. energy: -1.890 local terms energy: -273.254429 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -80.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -863.504452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.504452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.504452 (E_RNA) where: Base-Base interactions energy: -618.959 where: short stacking energy: -249.592 Base-Backbone interact. energy: 0.274 local terms energy: -244.819460 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -851.139471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.139471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.139471 (E_RNA) where: Base-Base interactions energy: -595.821 where: short stacking energy: -264.240 Base-Backbone interact. energy: -0.020 local terms energy: -255.298911 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -812.282753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.282753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.282753 (E_RNA) where: Base-Base interactions energy: -569.224 where: short stacking energy: -231.413 Base-Backbone interact. energy: -0.863 local terms energy: -242.196261 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -71.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -772.080646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.080646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.080646 (E_RNA) where: Base-Base interactions energy: -541.016 where: short stacking energy: -233.439 Base-Backbone interact. energy: 0.231 local terms energy: -231.295066 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -763.887317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.887317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.887317 (E_RNA) where: Base-Base interactions energy: -525.149 where: short stacking energy: -228.469 Base-Backbone interact. energy: -0.151 local terms energy: -238.586552 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -601.710852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710852 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -179.851 Base-Backbone interact. energy: 0.677 local terms energy: -212.415644 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -584.078199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078199 (E_RNA) where: Base-Base interactions energy: -378.518 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.487 local terms energy: -205.072557 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -290.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352471 (E_RNA) where: Base-Base interactions energy: -144.956 where: short stacking energy: -78.363 Base-Backbone interact. energy: -0.028 local terms energy: -145.368456 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -197.400083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.400083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.400083 (E_RNA) where: Base-Base interactions energy: -79.562 where: short stacking energy: -61.567 Base-Backbone interact. energy: -1.303 local terms energy: -116.534574 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -883.319021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.319021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.319021 (E_RNA) where: Base-Base interactions energy: -609.037 where: short stacking energy: -258.299 Base-Backbone interact. energy: -1.207 local terms energy: -273.074597 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -858.528531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.528531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.528531 (E_RNA) where: Base-Base interactions energy: -616.432 where: short stacking energy: -246.723 Base-Backbone interact. energy: -0.820 local terms energy: -241.276139 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -856.688490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.688490 (E_RNA) where: Base-Base interactions energy: -584.554 where: short stacking energy: -260.615 Base-Backbone interact. energy: -0.309 local terms energy: -271.825360 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -81.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -815.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.975547 (E_RNA) where: Base-Base interactions energy: -559.755 where: short stacking energy: -238.750 Base-Backbone interact. energy: -0.179 local terms energy: -256.041734 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -769.776253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.776253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.776253 (E_RNA) where: Base-Base interactions energy: -527.411 where: short stacking energy: -212.157 Base-Backbone interact. energy: -1.100 local terms energy: -241.265211 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -754.975834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.975834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.975834 (E_RNA) where: Base-Base interactions energy: -515.046 where: short stacking energy: -220.261 Base-Backbone interact. energy: 0.222 local terms energy: -240.152036 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -645.472113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.472113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.472113 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -185.969 Base-Backbone interact. energy: 2.399 local terms energy: -209.397299 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -575.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330298 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.842 local terms energy: -195.174090 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -310.919135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.919135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.919135 (E_RNA) where: Base-Base interactions energy: -169.940 where: short stacking energy: -90.969 Base-Backbone interact. energy: -1.349 local terms energy: -139.629936 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -200.168521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.168521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.168521 (E_RNA) where: Base-Base interactions energy: -70.445 where: short stacking energy: -59.499 Base-Backbone interact. energy: -0.391 local terms energy: -129.332558 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -881.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.755968 (E_RNA) where: Base-Base interactions energy: -609.781 where: short stacking energy: -270.201 Base-Backbone interact. energy: -1.929 local terms energy: -270.046555 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -870.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.103876 (E_RNA) where: Base-Base interactions energy: -614.824 where: short stacking energy: -243.926 Base-Backbone interact. energy: -2.699 local terms energy: -252.580730 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -851.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.951720 (E_RNA) where: Base-Base interactions energy: -586.087 where: short stacking energy: -254.224 Base-Backbone interact. energy: -0.294 local terms energy: -265.570912 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -81.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -821.382059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.382059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.382059 (E_RNA) where: Base-Base interactions energy: -570.544 where: short stacking energy: -252.122 Base-Backbone interact. energy: -0.456 local terms energy: -250.381744 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -73.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -790.360367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.360367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.360367 (E_RNA) where: Base-Base interactions energy: -549.096 where: short stacking energy: -222.253 Base-Backbone interact. energy: -2.490 local terms energy: -238.774124 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -745.902662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.902662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.902662 (E_RNA) where: Base-Base interactions energy: -516.009 where: short stacking energy: -206.331 Base-Backbone interact. energy: -0.858 local terms energy: -229.035614 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -706.576498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.576498 (E_RNA) where: Base-Base interactions energy: -475.002 where: short stacking energy: -208.781 Base-Backbone interact. energy: -0.104 local terms energy: -231.470448 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -58.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -586.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534141 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.400 local terms energy: -188.793544 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -301.005819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.005819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.005819 (E_RNA) where: Base-Base interactions energy: -148.201 where: short stacking energy: -89.435 Base-Backbone interact. energy: -2.272 local terms energy: -150.532489 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -205.330461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330461 (E_RNA) where: Base-Base interactions energy: -78.891 where: short stacking energy: -67.820 Base-Backbone interact. energy: 0.519 local terms energy: -126.958512 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -871.796543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.796543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.796543 (E_RNA) where: Base-Base interactions energy: -611.766 where: short stacking energy: -259.988 Base-Backbone interact. energy: 1.016 local terms energy: -261.046765 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -82.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -864.490339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.490339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.490339 (E_RNA) where: Base-Base interactions energy: -611.025 where: short stacking energy: -246.458 Base-Backbone interact. energy: 0.456 local terms energy: -253.921169 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -839.400608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.400608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.400608 (E_RNA) where: Base-Base interactions energy: -578.298 where: short stacking energy: -235.436 Base-Backbone interact. energy: -0.791 local terms energy: -260.311163 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -829.301911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.301911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.301911 (E_RNA) where: Base-Base interactions energy: -574.636 where: short stacking energy: -240.021 Base-Backbone interact. energy: -0.492 local terms energy: -254.173627 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -76.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -796.601187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.601187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.601187 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -233.617 Base-Backbone interact. energy: -1.298 local terms energy: -240.360069 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -68.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -774.978820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.978820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.978820 (E_RNA) where: Base-Base interactions energy: -538.722 where: short stacking energy: -245.142 Base-Backbone interact. energy: -1.672 local terms energy: -234.584229 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -718.001110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.001110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.001110 (E_RNA) where: Base-Base interactions energy: -503.513 where: short stacking energy: -203.524 Base-Backbone interact. energy: -0.315 local terms energy: -214.173045 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -559.186513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186513 (E_RNA) where: Base-Base interactions energy: -369.959 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.292 local terms energy: -188.935481 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -314.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.247496 (E_RNA) where: Base-Base interactions energy: -174.795 where: short stacking energy: -97.463 Base-Backbone interact. energy: -1.145 local terms energy: -138.307870 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -221.599007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.599007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.599007 (E_RNA) where: Base-Base interactions energy: -102.613 where: short stacking energy: -82.268 Base-Backbone interact. energy: 1.688 local terms energy: -120.673927 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -888.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.149285 (E_RNA) where: Base-Base interactions energy: -618.833 where: short stacking energy: -264.166 Base-Backbone interact. energy: -1.107 local terms energy: -268.209363 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -80.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -856.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.829112 (E_RNA) where: Base-Base interactions energy: -598.893 where: short stacking energy: -235.443 Base-Backbone interact. energy: -1.517 local terms energy: -256.418392 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -73.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -847.335509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.335509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.335509 (E_RNA) where: Base-Base interactions energy: -581.076 where: short stacking energy: -252.551 Base-Backbone interact. energy: -0.213 local terms energy: -266.046252 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -823.836224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.836224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.836224 (E_RNA) where: Base-Base interactions energy: -584.495 where: short stacking energy: -245.312 Base-Backbone interact. energy: -0.552 local terms energy: -238.789236 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -73.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -799.061305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.061305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.061305 (E_RNA) where: Base-Base interactions energy: -549.330 where: short stacking energy: -230.215 Base-Backbone interact. energy: -0.168 local terms energy: -249.562897 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -762.398313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.398313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.398313 (E_RNA) where: Base-Base interactions energy: -546.745 where: short stacking energy: -225.897 Base-Backbone interact. energy: -0.115 local terms energy: -215.538576 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -673.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.918128 (E_RNA) where: Base-Base interactions energy: -460.064 where: short stacking energy: -187.991 Base-Backbone interact. energy: 0.040 local terms energy: -213.893560 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -616.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478840 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -158.810 Base-Backbone interact. energy: 1.218 local terms energy: -201.462806 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -346.797615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.797615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.797615 (E_RNA) where: Base-Base interactions energy: -190.093 where: short stacking energy: -94.261 Base-Backbone interact. energy: 0.083 local terms energy: -156.788111 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -192.422446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.422446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.422446 (E_RNA) where: Base-Base interactions energy: -71.141 where: short stacking energy: -48.869 Base-Backbone interact. energy: 1.234 local terms energy: -122.515667 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: 6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -875.833718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.833718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.833718 (E_RNA) where: Base-Base interactions energy: -613.883 where: short stacking energy: -254.628 Base-Backbone interact. energy: -1.475 local terms energy: -260.476355 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -80.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -858.486272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.486272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.486272 (E_RNA) where: Base-Base interactions energy: -589.438 where: short stacking energy: -249.825 Base-Backbone interact. energy: -0.529 local terms energy: -268.519564 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -80.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -833.665135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.665135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.665135 (E_RNA) where: Base-Base interactions energy: -582.881 where: short stacking energy: -237.082 Base-Backbone interact. energy: -1.156 local terms energy: -249.628093 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -840.008587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.008587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.008587 (E_RNA) where: Base-Base interactions energy: -592.383 where: short stacking energy: -254.180 Base-Backbone interact. energy: -2.656 local terms energy: -244.969907 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -74.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -773.547514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.547514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.547514 (E_RNA) where: Base-Base interactions energy: -534.066 where: short stacking energy: -213.876 Base-Backbone interact. energy: -0.968 local terms energy: -238.513416 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -770.271738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.271738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.271738 (E_RNA) where: Base-Base interactions energy: -531.463 where: short stacking energy: -227.318 Base-Backbone interact. energy: -0.423 local terms energy: -238.385777 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -683.138852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.138852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.138852 (E_RNA) where: Base-Base interactions energy: -460.987 where: short stacking energy: -197.358 Base-Backbone interact. energy: 0.050 local terms energy: -222.201759 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -624.646271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.646271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.646271 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -170.767 Base-Backbone interact. energy: 0.476 local terms energy: -202.499498 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -297.428397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.428397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.428397 (E_RNA) where: Base-Base interactions energy: -161.229 where: short stacking energy: -88.823 Base-Backbone interact. energy: -0.487 local terms energy: -135.711829 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -192.950742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.950742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.950742 (E_RNA) where: Base-Base interactions energy: -72.074 where: short stacking energy: -66.828 Base-Backbone interact. energy: 1.122 local terms energy: -121.998538 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -870.237436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.237436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.237436 (E_RNA) where: Base-Base interactions energy: -602.203 where: short stacking energy: -252.970 Base-Backbone interact. energy: -2.323 local terms energy: -265.711965 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -77.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -838.067481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.067481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.067481 (E_RNA) where: Base-Base interactions energy: -595.886 where: short stacking energy: -240.059 Base-Backbone interact. energy: -0.782 local terms energy: -241.399641 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -855.757264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.757264 (E_RNA) where: Base-Base interactions energy: -611.808 where: short stacking energy: -256.021 Base-Backbone interact. energy: -0.362 local terms energy: -243.586599 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -77.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -831.153199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.153199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.153199 (E_RNA) where: Base-Base interactions energy: -576.568 where: short stacking energy: -238.047 Base-Backbone interact. energy: -0.870 local terms energy: -253.715065 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -787.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.209024 (E_RNA) where: Base-Base interactions energy: -549.981 where: short stacking energy: -236.744 Base-Backbone interact. energy: -1.198 local terms energy: -236.030555 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -753.969598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.969598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.969598 (E_RNA) where: Base-Base interactions energy: -525.196 where: short stacking energy: -221.770 Base-Backbone interact. energy: -2.245 local terms energy: -226.528561 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -676.958263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.958263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.958263 (E_RNA) where: Base-Base interactions energy: -455.648 where: short stacking energy: -192.763 Base-Backbone interact. energy: -0.090 local terms energy: -221.219606 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -670.082671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.082671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.082671 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -178.071 Base-Backbone interact. energy: -2.376 local terms energy: -210.369991 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -55.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -335.741589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741589 (E_RNA) where: Base-Base interactions energy: -185.294 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.953 local terms energy: -149.493691 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -222.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.319237 (E_RNA) where: Base-Base interactions energy: -87.988 where: short stacking energy: -76.915 Base-Backbone interact. energy: 0.076 local terms energy: -134.407375 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -883.186371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.186371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.186371 (E_RNA) where: Base-Base interactions energy: -619.955 where: short stacking energy: -271.654 Base-Backbone interact. energy: -0.712 local terms energy: -262.519692 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -827.269569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.269569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.269569 (E_RNA) where: Base-Base interactions energy: -572.277 where: short stacking energy: -236.596 Base-Backbone interact. energy: -0.484 local terms energy: -254.507781 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -75.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -854.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.269681 (E_RNA) where: Base-Base interactions energy: -592.575 where: short stacking energy: -249.594 Base-Backbone interact. energy: -0.017 local terms energy: -261.677741 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -792.991541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.991541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.991541 (E_RNA) where: Base-Base interactions energy: -539.086 where: short stacking energy: -228.136 Base-Backbone interact. energy: -0.790 local terms energy: -253.115348 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -72.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -801.023323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.023323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.023323 (E_RNA) where: Base-Base interactions energy: -571.354 where: short stacking energy: -240.415 Base-Backbone interact. energy: -0.349 local terms energy: -229.319362 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -746.846738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846738 (E_RNA) where: Base-Base interactions energy: -514.120 where: short stacking energy: -233.280 Base-Backbone interact. energy: -2.353 local terms energy: -230.373540 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -685.929408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.929408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.929408 (E_RNA) where: Base-Base interactions energy: -492.943 where: short stacking energy: -204.298 Base-Backbone interact. energy: 0.826 local terms energy: -193.812094 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -639.289354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.289354 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -183.390 Base-Backbone interact. energy: -1.858 local terms energy: -191.364937 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -332.073829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.073829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.073829 (E_RNA) where: Base-Base interactions energy: -179.108 where: short stacking energy: -86.880 Base-Backbone interact. energy: -0.597 local terms energy: -152.368794 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -199.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.500328 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -55.190 Base-Backbone interact. energy: 0.714 local terms energy: -131.177781 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: 5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -879.766792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.766792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.766792 (E_RNA) where: Base-Base interactions energy: -608.325 where: short stacking energy: -254.619 Base-Backbone interact. energy: -1.702 local terms energy: -269.739773 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -824.264256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.264256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.264256 (E_RNA) where: Base-Base interactions energy: -576.625 where: short stacking energy: -249.098 Base-Backbone interact. energy: -0.705 local terms energy: -246.933789 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -854.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.362136 (E_RNA) where: Base-Base interactions energy: -601.149 where: short stacking energy: -257.555 Base-Backbone interact. energy: -0.230 local terms energy: -252.983858 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -797.168545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.168545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.168545 (E_RNA) where: Base-Base interactions energy: -555.792 where: short stacking energy: -246.157 Base-Backbone interact. energy: -0.481 local terms energy: -240.895139 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -812.044082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.044082 (E_RNA) where: Base-Base interactions energy: -587.096 where: short stacking energy: -246.146 Base-Backbone interact. energy: -0.984 local terms energy: -223.964303 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -76.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -763.207943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.207943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.207943 (E_RNA) where: Base-Base interactions energy: -550.766 where: short stacking energy: -236.749 Base-Backbone interact. energy: -0.828 local terms energy: -211.614098 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -700.806330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.806330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.806330 (E_RNA) where: Base-Base interactions energy: -480.580 where: short stacking energy: -190.397 Base-Backbone interact. energy: -0.437 local terms energy: -219.789448 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -580.615326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615326 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.063 local terms energy: -193.284438 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -369.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.256277 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.124 local terms energy: -159.788005 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -203.494950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.494950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.494950 (E_RNA) where: Base-Base interactions energy: -79.703 where: short stacking energy: -69.852 Base-Backbone interact. energy: -1.043 local terms energy: -122.749353 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: 7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -885.430016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.430016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.430016 (E_RNA) where: Base-Base interactions energy: -617.128 where: short stacking energy: -265.160 Base-Backbone interact. energy: -0.997 local terms energy: -267.304964 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -877.357094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.357094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.357094 (E_RNA) where: Base-Base interactions energy: -616.771 where: short stacking energy: -266.706 Base-Backbone interact. energy: -2.306 local terms energy: -258.280041 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -81.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -826.390764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.390764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.390764 (E_RNA) where: Base-Base interactions energy: -561.558 where: short stacking energy: -255.093 Base-Backbone interact. energy: -0.569 local terms energy: -264.264280 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -828.366615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.366615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.366615 (E_RNA) where: Base-Base interactions energy: -583.376 where: short stacking energy: -240.680 Base-Backbone interact. energy: -0.645 local terms energy: -244.345336 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -804.326765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.326765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.326765 (E_RNA) where: Base-Base interactions energy: -545.318 where: short stacking energy: -244.626 Base-Backbone interact. energy: -0.259 local terms energy: -258.749806 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -79.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -769.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.677847 (E_RNA) where: Base-Base interactions energy: -530.461 where: short stacking energy: -224.766 Base-Backbone interact. energy: -0.231 local terms energy: -238.985502 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -696.773513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.773513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.773513 (E_RNA) where: Base-Base interactions energy: -500.331 where: short stacking energy: -211.923 Base-Backbone interact. energy: -0.958 local terms energy: -195.484505 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -68.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -583.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755922 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.438 local terms energy: -195.400623 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -401.008285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.008285 (E_RNA) where: Base-Base interactions energy: -232.543 where: short stacking energy: -115.775 Base-Backbone interact. energy: -1.816 local terms energy: -166.649382 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -193.660285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.660285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.660285 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -56.044 Base-Backbone interact. energy: 2.525 local terms energy: -128.647218 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -864.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961406 (E_RNA) where: Base-Base interactions energy: -603.440 where: short stacking energy: -261.567 Base-Backbone interact. energy: -1.319 local terms energy: -260.202257 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -78.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -864.789544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.789544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.789544 (E_RNA) where: Base-Base interactions energy: -602.532 where: short stacking energy: -252.094 Base-Backbone interact. energy: -0.645 local terms energy: -261.612144 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -77.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -828.769888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.769888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.769888 (E_RNA) where: Base-Base interactions energy: -576.158 where: short stacking energy: -236.243 Base-Backbone interact. energy: -0.623 local terms energy: -251.988795 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -819.488037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.488037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.488037 (E_RNA) where: Base-Base interactions energy: -564.138 where: short stacking energy: -242.258 Base-Backbone interact. energy: 0.683 local terms energy: -256.033747 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -77.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -793.926879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.926879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.926879 (E_RNA) where: Base-Base interactions energy: -550.511 where: short stacking energy: -230.456 Base-Backbone interact. energy: -1.185 local terms energy: -242.231258 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -763.021750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.021750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.021750 (E_RNA) where: Base-Base interactions energy: -533.357 where: short stacking energy: -222.581 Base-Backbone interact. energy: -0.938 local terms energy: -228.726213 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -668.913857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.913857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.913857 (E_RNA) where: Base-Base interactions energy: -470.560 where: short stacking energy: -192.062 Base-Backbone interact. energy: -0.818 local terms energy: -197.535258 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -592.404558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.404558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404558 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -169.896 Base-Backbone interact. energy: -1.540 local terms energy: -203.391169 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -372.152827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.152827 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -98.979 Base-Backbone interact. energy: -1.227 local terms energy: -164.292957 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -214.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.039037 (E_RNA) where: Base-Base interactions energy: -84.608 where: short stacking energy: -72.544 Base-Backbone interact. energy: -2.784 local terms energy: -126.646444 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -874.402546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.402546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.402546 (E_RNA) where: Base-Base interactions energy: -619.120 where: short stacking energy: -264.224 Base-Backbone interact. energy: -0.512 local terms energy: -254.770200 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -863.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.392891 (E_RNA) where: Base-Base interactions energy: -611.371 where: short stacking energy: -259.160 Base-Backbone interact. energy: -1.187 local terms energy: -250.834175 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -830.880944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.880944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.880944 (E_RNA) where: Base-Base interactions energy: -584.510 where: short stacking energy: -232.731 Base-Backbone interact. energy: 0.056 local terms energy: -246.426607 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -815.469630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.469630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.469630 (E_RNA) where: Base-Base interactions energy: -578.073 where: short stacking energy: -249.214 Base-Backbone interact. energy: -1.384 local terms energy: -236.012463 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -73.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -775.065906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.065906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.065906 (E_RNA) where: Base-Base interactions energy: -540.674 where: short stacking energy: -227.709 Base-Backbone interact. energy: -0.831 local terms energy: -233.560114 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -785.721240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.721240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.721240 (E_RNA) where: Base-Base interactions energy: -548.067 where: short stacking energy: -233.100 Base-Backbone interact. energy: -1.520 local terms energy: -236.134095 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -74.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -694.578346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.578346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.578346 (E_RNA) where: Base-Base interactions energy: -483.654 where: short stacking energy: -208.954 Base-Backbone interact. energy: -2.087 local terms energy: -208.837101 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -605.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986659 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -181.138 Base-Backbone interact. energy: 1.659 local terms energy: -180.751675 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -395.634142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.634142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.634142 (E_RNA) where: Base-Base interactions energy: -233.350 where: short stacking energy: -112.417 Base-Backbone interact. energy: 0.447 local terms energy: -162.731647 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -203.094861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094861 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.878 local terms energy: -111.401217 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: 3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -893.565496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.565496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.565496 (E_RNA) where: Base-Base interactions energy: -621.356 where: short stacking energy: -275.539 Base-Backbone interact. energy: -0.485 local terms energy: -271.724132 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -84.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -869.611391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.611391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.611391 (E_RNA) where: Base-Base interactions energy: -616.354 where: short stacking energy: -260.886 Base-Backbone interact. energy: -0.372 local terms energy: -252.885368 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -58.000 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -831.295562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.295562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.295562 (E_RNA) where: Base-Base interactions energy: -577.320 where: short stacking energy: -230.969 Base-Backbone interact. energy: -1.935 local terms energy: -252.040233 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -805.717052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.717052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.717052 (E_RNA) where: Base-Base interactions energy: -559.860 where: short stacking energy: -235.003 Base-Backbone interact. energy: -1.521 local terms energy: -244.336429 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -779.913141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.913141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.913141 (E_RNA) where: Base-Base interactions energy: -545.794 where: short stacking energy: -232.689 Base-Backbone interact. energy: -0.503 local terms energy: -233.616471 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -777.250840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.250840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250840 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -222.373 Base-Backbone interact. energy: -0.646 local terms energy: -242.305598 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -696.656017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.656017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.656017 (E_RNA) where: Base-Base interactions energy: -477.773 where: short stacking energy: -185.949 Base-Backbone interact. energy: 0.332 local terms energy: -219.215811 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -616.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467880 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -185.672 Base-Backbone interact. energy: 0.132 local terms energy: -205.112466 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -413.931828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.931828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.931828 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -120.019 Base-Backbone interact. energy: -0.888 local terms energy: -176.883442 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -213.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.683287 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -48.744 Base-Backbone interact. energy: 0.799 local terms energy: -154.044939 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -875.926495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.926495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.926495 (E_RNA) where: Base-Base interactions energy: -612.980 where: short stacking energy: -253.984 Base-Backbone interact. energy: -0.323 local terms energy: -262.623797 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -852.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.715858 (E_RNA) where: Base-Base interactions energy: -583.938 where: short stacking energy: -233.975 Base-Backbone interact. energy: -0.308 local terms energy: -268.469549 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -859.737309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.737309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.737309 (E_RNA) where: Base-Base interactions energy: -613.250 where: short stacking energy: -265.170 Base-Backbone interact. energy: -0.479 local terms energy: -246.008824 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -79.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -784.679458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.679458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.679458 (E_RNA) where: Base-Base interactions energy: -547.972 where: short stacking energy: -247.804 Base-Backbone interact. energy: -0.154 local terms energy: -236.552746 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -766.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.108734 (E_RNA) where: Base-Base interactions energy: -533.414 where: short stacking energy: -223.884 Base-Backbone interact. energy: 0.861 local terms energy: -233.556110 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -68.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -745.892400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.892400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.892400 (E_RNA) where: Base-Base interactions energy: -519.800 where: short stacking energy: -223.246 Base-Backbone interact. energy: 0.045 local terms energy: -226.137869 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -697.193520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.193520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.193520 (E_RNA) where: Base-Base interactions energy: -479.911 where: short stacking energy: -207.960 Base-Backbone interact. energy: 1.818 local terms energy: -219.100594 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -40.773 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -603.820548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.820548 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -177.935 Base-Backbone interact. energy: -1.289 local terms energy: -200.249369 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -397.958076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.958076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.958076 (E_RNA) where: Base-Base interactions energy: -240.904 where: short stacking energy: -113.456 Base-Backbone interact. energy: 0.727 local terms energy: -157.780890 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -202.659392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.659392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.659392 (E_RNA) where: Base-Base interactions energy: -62.634 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.928 local terms energy: -139.097716 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -37.252 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -875.540264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.540264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.540264 (E_RNA) where: Base-Base interactions energy: -601.559 where: short stacking energy: -247.689 Base-Backbone interact. energy: -0.936 local terms energy: -273.045491 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -854.658410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.658410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.658410 (E_RNA) where: Base-Base interactions energy: -608.307 where: short stacking energy: -257.903 Base-Backbone interact. energy: -1.580 local terms energy: -244.771390 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -74.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -845.206902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.206902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.206902 (E_RNA) where: Base-Base interactions energy: -591.755 where: short stacking energy: -251.805 Base-Backbone interact. energy: -0.188 local terms energy: -253.264155 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -76.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -776.485293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.485293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.485293 (E_RNA) where: Base-Base interactions energy: -547.589 where: short stacking energy: -225.930 Base-Backbone interact. energy: -0.613 local terms energy: -228.283933 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -800.569271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.569271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.569271 (E_RNA) where: Base-Base interactions energy: -541.472 where: short stacking energy: -232.308 Base-Backbone interact. energy: -1.085 local terms energy: -258.012457 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -41.414 tors. eta vs tors. theta energy: -69.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -728.847945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.847945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.847945 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -214.269 Base-Backbone interact. energy: 1.195 local terms energy: -213.327548 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -60.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -704.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.185869 (E_RNA) where: Base-Base interactions energy: -475.201 where: short stacking energy: -214.041 Base-Backbone interact. energy: -0.585 local terms energy: -228.399524 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -613.006073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.006073 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -182.290 Base-Backbone interact. energy: 0.253 local terms energy: -200.864548 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -396.532968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.532968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532968 (E_RNA) where: Base-Base interactions energy: -229.765 where: short stacking energy: -106.732 Base-Backbone interact. energy: -1.962 local terms energy: -164.805641 where: bonds (distance) C4'-P energy: -41.154 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -205.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.934170 (E_RNA) where: Base-Base interactions energy: -68.400 where: short stacking energy: -47.766 Base-Backbone interact. energy: 7.746 local terms energy: -145.280849 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -889.319497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.319497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.319497 (E_RNA) where: Base-Base interactions energy: -623.501 where: short stacking energy: -273.603 Base-Backbone interact. energy: 0.279 local terms energy: -266.097802 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -80.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -858.623370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.623370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.623370 (E_RNA) where: Base-Base interactions energy: -602.058 where: short stacking energy: -257.192 Base-Backbone interact. energy: -0.778 local terms energy: -255.787678 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -80.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -843.582325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.582325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.582325 (E_RNA) where: Base-Base interactions energy: -597.134 where: short stacking energy: -252.867 Base-Backbone interact. energy: -1.245 local terms energy: -245.202995 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -791.032691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.032691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.032691 (E_RNA) where: Base-Base interactions energy: -562.264 where: short stacking energy: -229.434 Base-Backbone interact. energy: -0.697 local terms energy: -228.072095 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -728.642051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.642051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.642051 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -200.947 Base-Backbone interact. energy: -0.516 local terms energy: -218.696944 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -722.455850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.455850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.455850 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -202.592 Base-Backbone interact. energy: -0.207 local terms energy: -225.104773 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -627.253052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.253052 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -187.406 Base-Backbone interact. energy: 0.824 local terms energy: -190.611487 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -622.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.458647 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -168.675 Base-Backbone interact. energy: -1.539 local terms energy: -205.260554 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -370.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.185917 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -111.426 Base-Backbone interact. energy: -1.787 local terms energy: -145.166252 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -210.377779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.377779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.377779 (E_RNA) where: Base-Base interactions energy: -72.348 where: short stacking energy: -67.838 Base-Backbone interact. energy: 0.509 local terms energy: -138.538139 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -894.094337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.094337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.094337 (E_RNA) where: Base-Base interactions energy: -624.331 where: short stacking energy: -270.495 Base-Backbone interact. energy: -0.766 local terms energy: -268.997396 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -54.121 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -867.815074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.815074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.815074 (E_RNA) where: Base-Base interactions energy: -606.873 where: short stacking energy: -261.736 Base-Backbone interact. energy: -0.988 local terms energy: -259.953215 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -81.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -839.512157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.512157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.512157 (E_RNA) where: Base-Base interactions energy: -589.072 where: short stacking energy: -247.417 Base-Backbone interact. energy: -0.366 local terms energy: -250.073642 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -795.505352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.505352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.505352 (E_RNA) where: Base-Base interactions energy: -558.140 where: short stacking energy: -236.245 Base-Backbone interact. energy: -0.780 local terms energy: -236.584996 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -72.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -762.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.012342 (E_RNA) where: Base-Base interactions energy: -531.156 where: short stacking energy: -226.479 Base-Backbone interact. energy: -0.320 local terms energy: -230.536880 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -727.070705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.070705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.070705 (E_RNA) where: Base-Base interactions energy: -505.510 where: short stacking energy: -221.355 Base-Backbone interact. energy: 0.742 local terms energy: -222.302839 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -61.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -648.480459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.480459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.480459 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -179.491 Base-Backbone interact. energy: -2.141 local terms energy: -221.848270 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -575.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341327 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -148.540 Base-Backbone interact. energy: 0.392 local terms energy: -201.255587 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -397.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.578833 (E_RNA) where: Base-Base interactions energy: -233.425 where: short stacking energy: -118.042 Base-Backbone interact. energy: -1.217 local terms energy: -162.936018 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -210.735271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.735271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735271 (E_RNA) where: Base-Base interactions energy: -67.365 where: short stacking energy: -58.836 Base-Backbone interact. energy: 0.904 local terms energy: -144.274949 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -896.546693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.546693 (E_RNA) where: Base-Base interactions energy: -617.163 where: short stacking energy: -269.818 Base-Backbone interact. energy: -0.092 local terms energy: -279.291613 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -880.520306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.520306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.520306 (E_RNA) where: Base-Base interactions energy: -627.406 where: short stacking energy: -261.307 Base-Backbone interact. energy: -0.895 local terms energy: -252.218945 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -78.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -843.678357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.678357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.678357 (E_RNA) where: Base-Base interactions energy: -585.598 where: short stacking energy: -243.325 Base-Backbone interact. energy: -0.494 local terms energy: -257.587018 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -792.545454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.545454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.545454 (E_RNA) where: Base-Base interactions energy: -549.480 where: short stacking energy: -220.815 Base-Backbone interact. energy: 0.156 local terms energy: -243.221573 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -729.736373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.736373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.736373 (E_RNA) where: Base-Base interactions energy: -506.664 where: short stacking energy: -216.696 Base-Backbone interact. energy: 0.798 local terms energy: -223.871240 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -743.734378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.734378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.734378 (E_RNA) where: Base-Base interactions energy: -521.936 where: short stacking energy: -215.930 Base-Backbone interact. energy: -1.280 local terms energy: -220.518227 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -625.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.292333 (E_RNA) where: Base-Base interactions energy: -443.615 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.231 local terms energy: -181.446509 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -585.314862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314862 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -168.478 Base-Backbone interact. energy: 1.640 local terms energy: -203.514914 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -386.751217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.751217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.751217 (E_RNA) where: Base-Base interactions energy: -227.726 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.653 local terms energy: -158.372678 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -200.371841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.371841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.371841 (E_RNA) where: Base-Base interactions energy: -71.004 where: short stacking energy: -64.280 Base-Backbone interact. energy: 3.953 local terms energy: -133.320361 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: 0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -900.364087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.364087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.364087 (E_RNA) where: Base-Base interactions energy: -635.198 where: short stacking energy: -281.923 Base-Backbone interact. energy: -1.458 local terms energy: -263.707437 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -863.051232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.051232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.051232 (E_RNA) where: Base-Base interactions energy: -602.699 where: short stacking energy: -259.946 Base-Backbone interact. energy: 0.289 local terms energy: -260.641553 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -78.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -855.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.292362 (E_RNA) where: Base-Base interactions energy: -619.740 where: short stacking energy: -259.334 Base-Backbone interact. energy: -0.055 local terms energy: -235.497461 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -72.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -778.119237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.119237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.119237 (E_RNA) where: Base-Base interactions energy: -543.792 where: short stacking energy: -233.420 Base-Backbone interact. energy: -0.205 local terms energy: -234.121910 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -740.762323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.762323 (E_RNA) where: Base-Base interactions energy: -518.765 where: short stacking energy: -214.064 Base-Backbone interact. energy: -0.330 local terms energy: -221.667208 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -696.966859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.966859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.966859 (E_RNA) where: Base-Base interactions energy: -461.691 where: short stacking energy: -201.011 Base-Backbone interact. energy: -0.275 local terms energy: -235.000608 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -689.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.080605 (E_RNA) where: Base-Base interactions energy: -476.561 where: short stacking energy: -192.126 Base-Backbone interact. energy: -0.728 local terms energy: -211.791566 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -591.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486988 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -180.713 Base-Backbone interact. energy: -0.965 local terms energy: -185.015528 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -389.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966826 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -121.512 Base-Backbone interact. energy: 1.337 local terms energy: -165.901447 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -201.597906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.597906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.597906 (E_RNA) where: Base-Base interactions energy: -75.621 where: short stacking energy: -66.927 Base-Backbone interact. energy: 2.143 local terms energy: -128.119610 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -890.547826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.547826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.547826 (E_RNA) where: Base-Base interactions energy: -622.553 where: short stacking energy: -262.342 Base-Backbone interact. energy: -1.670 local terms energy: -266.324682 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -82.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -872.663540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.663540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.663540 (E_RNA) where: Base-Base interactions energy: -620.477 where: short stacking energy: -260.474 Base-Backbone interact. energy: -2.802 local terms energy: -249.385156 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -846.693301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.693301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.693301 (E_RNA) where: Base-Base interactions energy: -593.893 where: short stacking energy: -244.721 Base-Backbone interact. energy: -1.093 local terms energy: -251.707119 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -786.660226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.660226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.660226 (E_RNA) where: Base-Base interactions energy: -542.655 where: short stacking energy: -227.494 Base-Backbone interact. energy: -0.863 local terms energy: -243.142243 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -778.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.369624 (E_RNA) where: Base-Base interactions energy: -553.001 where: short stacking energy: -228.946 Base-Backbone interact. energy: -0.395 local terms energy: -224.973442 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -710.726647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.726647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.726647 (E_RNA) where: Base-Base interactions energy: -503.507 where: short stacking energy: -219.067 Base-Backbone interact. energy: -1.466 local terms energy: -205.753539 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -711.813861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.813861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.813861 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -220.182 Base-Backbone interact. energy: 1.351 local terms energy: -227.436813 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -70.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -625.132678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.132678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.132678 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -189.651 Base-Backbone interact. energy: -1.783 local terms energy: -203.624311 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -54.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -380.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788225 (E_RNA) where: Base-Base interactions energy: -219.612 where: short stacking energy: -104.392 Base-Backbone interact. energy: -1.208 local terms energy: -159.967360 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -199.482351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.482351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.482351 (E_RNA) where: Base-Base interactions energy: -78.544 where: short stacking energy: -50.864 Base-Backbone interact. energy: 1.465 local terms energy: -122.403278 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -892.386480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.386480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.386480 (E_RNA) where: Base-Base interactions energy: -620.719 where: short stacking energy: -272.692 Base-Backbone interact. energy: -0.777 local terms energy: -270.890054 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -876.380794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.380794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.380794 (E_RNA) where: Base-Base interactions energy: -604.053 where: short stacking energy: -252.661 Base-Backbone interact. energy: -1.117 local terms energy: -271.210610 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -849.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.684828 (E_RNA) where: Base-Base interactions energy: -609.975 where: short stacking energy: -240.010 Base-Backbone interact. energy: -0.526 local terms energy: -239.183677 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -785.564969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.564969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.564969 (E_RNA) where: Base-Base interactions energy: -546.493 where: short stacking energy: -229.256 Base-Backbone interact. energy: 0.721 local terms energy: -239.792486 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -766.775437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.775437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.775437 (E_RNA) where: Base-Base interactions energy: -529.264 where: short stacking energy: -223.686 Base-Backbone interact. energy: -0.602 local terms energy: -236.909379 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -724.796189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.796189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.796189 (E_RNA) where: Base-Base interactions energy: -491.844 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.893 local terms energy: -232.059245 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -681.741230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.741230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.741230 (E_RNA) where: Base-Base interactions energy: -478.158 where: short stacking energy: -199.147 Base-Backbone interact. energy: 1.567 local terms energy: -205.150700 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -616.875782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.875782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.875782 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.246 local terms energy: -218.707318 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -351.358460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.358460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.358460 (E_RNA) where: Base-Base interactions energy: -204.021 where: short stacking energy: -113.563 Base-Backbone interact. energy: -1.146 local terms energy: -146.192098 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -192.020478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.020478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.020478 (E_RNA) where: Base-Base interactions energy: -65.057 where: short stacking energy: -55.740 Base-Backbone interact. energy: -2.319 local terms energy: -124.643945 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: 3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -890.703276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.703276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.703276 (E_RNA) where: Base-Base interactions energy: -617.405 where: short stacking energy: -271.836 Base-Backbone interact. energy: -0.254 local terms energy: -273.044232 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -81.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -870.245895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.245895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.245895 (E_RNA) where: Base-Base interactions energy: -598.787 where: short stacking energy: -262.759 Base-Backbone interact. energy: -0.305 local terms energy: -271.153804 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -82.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -867.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.591091 (E_RNA) where: Base-Base interactions energy: -619.212 where: short stacking energy: -250.227 Base-Backbone interact. energy: -0.092 local terms energy: -248.287748 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -793.484884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.484884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.484884 (E_RNA) where: Base-Base interactions energy: -550.357 where: short stacking energy: -218.946 Base-Backbone interact. energy: -0.985 local terms energy: -242.142931 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -752.519598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.519598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.519598 (E_RNA) where: Base-Base interactions energy: -537.055 where: short stacking energy: -221.394 Base-Backbone interact. energy: -0.381 local terms energy: -215.084115 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -742.221173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.221173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.221173 (E_RNA) where: Base-Base interactions energy: -503.210 where: short stacking energy: -219.858 Base-Backbone interact. energy: -1.869 local terms energy: -237.142502 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -681.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.579592 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -200.298 Base-Backbone interact. energy: 0.551 local terms energy: -192.504164 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -55.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -632.200350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.200350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.200350 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.318 local terms energy: -207.171647 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -389.834057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.834057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.834057 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.800 local terms energy: -153.561902 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -189.954876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.954876 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -64.083 Base-Backbone interact. energy: -1.410 local terms energy: -123.718266 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -889.231407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.231407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.231407 (E_RNA) where: Base-Base interactions energy: -611.138 where: short stacking energy: -275.911 Base-Backbone interact. energy: -1.588 local terms energy: -276.504703 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -844.062738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.062738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.062738 (E_RNA) where: Base-Base interactions energy: -595.988 where: short stacking energy: -268.842 Base-Backbone interact. energy: -1.675 local terms energy: -246.398860 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -861.897175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.897175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.897175 (E_RNA) where: Base-Base interactions energy: -622.213 where: short stacking energy: -233.273 Base-Backbone interact. energy: 1.259 local terms energy: -240.943700 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -781.796129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.796129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.796129 (E_RNA) where: Base-Base interactions energy: -544.325 where: short stacking energy: -226.431 Base-Backbone interact. energy: -1.511 local terms energy: -235.959725 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -742.674866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.674866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.674866 (E_RNA) where: Base-Base interactions energy: -523.404 where: short stacking energy: -220.391 Base-Backbone interact. energy: -0.533 local terms energy: -218.737683 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -66.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -722.429010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.429010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.429010 (E_RNA) where: Base-Base interactions energy: -494.562 where: short stacking energy: -218.126 Base-Backbone interact. energy: -1.402 local terms energy: -226.464413 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -63.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -681.116391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.116391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.116391 (E_RNA) where: Base-Base interactions energy: -472.796 where: short stacking energy: -199.691 Base-Backbone interact. energy: -0.556 local terms energy: -207.764957 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -606.078835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.078835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.078835 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.304 local terms energy: -207.050582 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -400.855242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.855242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.855242 (E_RNA) where: Base-Base interactions energy: -233.174 where: short stacking energy: -109.862 Base-Backbone interact. energy: 2.493 local terms energy: -170.173834 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -20.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -186.378833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.378833 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.298 local terms energy: -112.571778 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: 9.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -883.074562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.074562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.074562 (E_RNA) where: Base-Base interactions energy: -615.584 where: short stacking energy: -264.357 Base-Backbone interact. energy: -1.195 local terms energy: -266.296098 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -81.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -882.623168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.623168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.623168 (E_RNA) where: Base-Base interactions energy: -625.249 where: short stacking energy: -254.111 Base-Backbone interact. energy: -1.203 local terms energy: -256.170857 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -78.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -825.535754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.535754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.535754 (E_RNA) where: Base-Base interactions energy: -577.706 where: short stacking energy: -249.123 Base-Backbone interact. energy: -0.878 local terms energy: -246.951589 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -76.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -793.321468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.321468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.321468 (E_RNA) where: Base-Base interactions energy: -549.005 where: short stacking energy: -230.478 Base-Backbone interact. energy: -2.054 local terms energy: -242.262989 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -729.378353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.378353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.378353 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -223.051 Base-Backbone interact. energy: -0.743 local terms energy: -220.136417 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -679.403591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.403591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.403591 (E_RNA) where: Base-Base interactions energy: -465.553 where: short stacking energy: -199.047 Base-Backbone interact. energy: -0.743 local terms energy: -213.107610 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -726.605074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.605074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.605074 (E_RNA) where: Base-Base interactions energy: -508.142 where: short stacking energy: -212.689 Base-Backbone interact. energy: -1.671 local terms energy: -216.791869 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -647.499312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.499312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.499312 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -194.485 Base-Backbone interact. energy: -0.735 local terms energy: -212.310823 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -388.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.628142 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.734 local terms energy: -153.925289 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -204.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.381612 (E_RNA) where: Base-Base interactions energy: -68.482 where: short stacking energy: -64.357 Base-Backbone interact. energy: 0.167 local terms energy: -136.067244 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -884.826159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.826159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.826159 (E_RNA) where: Base-Base interactions energy: -628.343 where: short stacking energy: -254.599 Base-Backbone interact. energy: -1.240 local terms energy: -255.242669 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -883.875251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.875251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.875251 (E_RNA) where: Base-Base interactions energy: -613.285 where: short stacking energy: -270.471 Base-Backbone interact. energy: 1.327 local terms energy: -271.916781 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -42.432 tors. eta vs tors. theta energy: -84.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -837.525798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.525798 (E_RNA) where: Base-Base interactions energy: -596.574 where: short stacking energy: -243.933 Base-Backbone interact. energy: -0.635 local terms energy: -240.316444 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -803.312051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.312051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.312051 (E_RNA) where: Base-Base interactions energy: -565.178 where: short stacking energy: -238.784 Base-Backbone interact. energy: -0.926 local terms energy: -237.208003 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -753.255257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.255257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.255257 (E_RNA) where: Base-Base interactions energy: -518.050 where: short stacking energy: -232.892 Base-Backbone interact. energy: -0.333 local terms energy: -234.872443 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -65.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -657.720672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.720672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.720672 (E_RNA) where: Base-Base interactions energy: -450.087 where: short stacking energy: -188.992 Base-Backbone interact. energy: -0.833 local terms energy: -206.800442 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -699.384494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.384494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.384494 (E_RNA) where: Base-Base interactions energy: -490.040 where: short stacking energy: -197.124 Base-Backbone interact. energy: -1.147 local terms energy: -208.198220 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -55.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -646.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.979801 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -188.689 Base-Backbone interact. energy: -2.000 local terms energy: -217.269976 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -54.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -395.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.631169 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -118.214 Base-Backbone interact. energy: 0.147 local terms energy: -167.377390 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -198.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.312254 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -68.498 Base-Backbone interact. energy: -0.500 local terms energy: -115.620718 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -888.446486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.446486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.446486 (E_RNA) where: Base-Base interactions energy: -625.576 where: short stacking energy: -258.331 Base-Backbone interact. energy: 0.130 local terms energy: -263.000043 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -75.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -886.133598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.133598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.133598 (E_RNA) where: Base-Base interactions energy: -613.578 where: short stacking energy: -257.669 Base-Backbone interact. energy: 0.669 local terms energy: -273.224896 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -79.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -872.386296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.386296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.386296 (E_RNA) where: Base-Base interactions energy: -600.747 where: short stacking energy: -260.436 Base-Backbone interact. energy: -3.952 local terms energy: -267.687409 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -82.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -785.141252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.141252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.141252 (E_RNA) where: Base-Base interactions energy: -541.104 where: short stacking energy: -230.878 Base-Backbone interact. energy: -1.982 local terms energy: -242.055593 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -747.446893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.446893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.446893 (E_RNA) where: Base-Base interactions energy: -514.719 where: short stacking energy: -215.658 Base-Backbone interact. energy: -2.928 local terms energy: -229.800118 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -706.249294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.249294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.249294 (E_RNA) where: Base-Base interactions energy: -484.195 where: short stacking energy: -208.499 Base-Backbone interact. energy: -0.299 local terms energy: -221.755057 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -40.861 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -661.067039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.067039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.067039 (E_RNA) where: Base-Base interactions energy: -454.767 where: short stacking energy: -201.414 Base-Backbone interact. energy: -0.195 local terms energy: -206.105084 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -59.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -617.582929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.582929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.582929 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -171.635 Base-Backbone interact. energy: -1.118 local terms energy: -199.176815 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -329.553738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.553738 (E_RNA) where: Base-Base interactions energy: -193.168 where: short stacking energy: -102.221 Base-Backbone interact. energy: -1.002 local terms energy: -135.382962 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -204.880695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.880695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.880695 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -65.254 Base-Backbone interact. energy: 1.103 local terms energy: -127.473243 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: 9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -886.002514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.002514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.002514 (E_RNA) where: Base-Base interactions energy: -622.482 where: short stacking energy: -269.579 Base-Backbone interact. energy: -0.005 local terms energy: -263.515383 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -85.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -877.755848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.755848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.755848 (E_RNA) where: Base-Base interactions energy: -620.280 where: short stacking energy: -254.248 Base-Backbone interact. energy: -1.793 local terms energy: -255.682897 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -850.425210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.425210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.425210 (E_RNA) where: Base-Base interactions energy: -587.074 where: short stacking energy: -245.371 Base-Backbone interact. energy: 0.553 local terms energy: -263.904452 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -812.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.594776 (E_RNA) where: Base-Base interactions energy: -550.072 where: short stacking energy: -238.207 Base-Backbone interact. energy: -0.741 local terms energy: -261.781710 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -729.017918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.017918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.017918 (E_RNA) where: Base-Base interactions energy: -509.574 where: short stacking energy: -206.166 Base-Backbone interact. energy: -0.707 local terms energy: -218.737206 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -748.355649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.355649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.355649 (E_RNA) where: Base-Base interactions energy: -516.254 where: short stacking energy: -218.891 Base-Backbone interact. energy: -0.373 local terms energy: -231.729105 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -599.434644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434644 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -184.272 Base-Backbone interact. energy: -0.263 local terms energy: -196.036678 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -603.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827887 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -179.279 Base-Backbone interact. energy: -0.843 local terms energy: -190.715147 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -305.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.929901 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -96.107 Base-Backbone interact. energy: 0.190 local terms energy: -160.865304 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -207.423117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.423117 (E_RNA) where: Base-Base interactions energy: -95.413 where: short stacking energy: -47.237 Base-Backbone interact. energy: -1.774 local terms energy: -110.235955 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: 10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -891.210093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.210093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.210093 (E_RNA) where: Base-Base interactions energy: -617.202 where: short stacking energy: -261.436 Base-Backbone interact. energy: -0.715 local terms energy: -273.292193 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -82.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -861.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.945630 (E_RNA) where: Base-Base interactions energy: -597.567 where: short stacking energy: -236.771 Base-Backbone interact. energy: -0.968 local terms energy: -263.410390 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -843.912760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.912760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.912760 (E_RNA) where: Base-Base interactions energy: -589.422 where: short stacking energy: -253.726 Base-Backbone interact. energy: -0.303 local terms energy: -254.188075 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -78.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -815.528097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.528097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.528097 (E_RNA) where: Base-Base interactions energy: -569.905 where: short stacking energy: -255.383 Base-Backbone interact. energy: 0.143 local terms energy: -245.766267 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -76.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -725.835198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.835198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.835198 (E_RNA) where: Base-Base interactions energy: -492.834 where: short stacking energy: -226.359 Base-Backbone interact. energy: -1.713 local terms energy: -231.288294 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -710.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.651000 (E_RNA) where: Base-Base interactions energy: -494.453 where: short stacking energy: -218.136 Base-Backbone interact. energy: -0.270 local terms energy: -215.927859 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -619.184096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.184096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.184096 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -173.983 Base-Backbone interact. energy: 1.658 local terms energy: -208.682142 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -555.776664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.776664 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.815 local terms energy: -190.779019 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -305.284475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.284475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.284475 (E_RNA) where: Base-Base interactions energy: -160.398 where: short stacking energy: -94.778 Base-Backbone interact. energy: 0.416 local terms energy: -145.302561 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -197.160265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.160265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.160265 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -54.568 Base-Backbone interact. energy: 0.427 local terms energy: -134.731305 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -910.198105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.198105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.198105 (E_RNA) where: Base-Base interactions energy: -625.734 where: short stacking energy: -267.205 Base-Backbone interact. energy: -0.891 local terms energy: -283.573122 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -863.242840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.242840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.242840 (E_RNA) where: Base-Base interactions energy: -608.510 where: short stacking energy: -255.499 Base-Backbone interact. energy: -0.669 local terms energy: -254.064482 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -825.663861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.663861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.663861 (E_RNA) where: Base-Base interactions energy: -582.163 where: short stacking energy: -237.159 Base-Backbone interact. energy: -0.225 local terms energy: -243.275878 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -826.009528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.009528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.009528 (E_RNA) where: Base-Base interactions energy: -590.026 where: short stacking energy: -255.497 Base-Backbone interact. energy: -0.317 local terms energy: -235.666620 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -80.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -754.613486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.613486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.613486 (E_RNA) where: Base-Base interactions energy: -537.397 where: short stacking energy: -221.768 Base-Backbone interact. energy: -0.320 local terms energy: -216.896304 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -60.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -717.560695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.560695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.560695 (E_RNA) where: Base-Base interactions energy: -493.588 where: short stacking energy: -210.490 Base-Backbone interact. energy: 0.118 local terms energy: -224.090084 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -640.169069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.169069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.169069 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -192.470 Base-Backbone interact. energy: -0.928 local terms energy: -211.091776 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -58.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -592.444111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444111 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -154.968 Base-Backbone interact. energy: 2.163 local terms energy: -218.974154 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -303.373937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.373937 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.986 local terms energy: -112.929285 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -207.934700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.934700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.934700 (E_RNA) where: Base-Base interactions energy: -74.423 where: short stacking energy: -73.489 Base-Backbone interact. energy: 2.206 local terms energy: -135.717315 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -894.431678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.431678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.431678 (E_RNA) where: Base-Base interactions energy: -615.869 where: short stacking energy: -263.738 Base-Backbone interact. energy: -1.985 local terms energy: -276.577723 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -875.880986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.880986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.880986 (E_RNA) where: Base-Base interactions energy: -614.935 where: short stacking energy: -257.362 Base-Backbone interact. energy: -1.151 local terms energy: -259.795260 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -818.119055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.119055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.119055 (E_RNA) where: Base-Base interactions energy: -563.463 where: short stacking energy: -228.276 Base-Backbone interact. energy: -1.170 local terms energy: -253.486492 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -828.144787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.144787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.144787 (E_RNA) where: Base-Base interactions energy: -577.446 where: short stacking energy: -249.187 Base-Backbone interact. energy: -0.060 local terms energy: -250.638752 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -737.739513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.739513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.739513 (E_RNA) where: Base-Base interactions energy: -505.726 where: short stacking energy: -227.437 Base-Backbone interact. energy: -0.219 local terms energy: -231.795137 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -710.124358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.124358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.124358 (E_RNA) where: Base-Base interactions energy: -491.325 where: short stacking energy: -203.282 Base-Backbone interact. energy: -0.194 local terms energy: -218.605182 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -640.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.979833 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -201.834 Base-Backbone interact. energy: -0.324 local terms energy: -204.286688 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -585.527646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527646 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -185.326 Base-Backbone interact. energy: 0.258 local terms energy: -186.788704 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -278.098041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.098041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.098041 (E_RNA) where: Base-Base interactions energy: -132.949 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.664 local terms energy: -144.485266 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -200.297107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.297107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.297107 (E_RNA) where: Base-Base interactions energy: -63.539 where: short stacking energy: -57.716 Base-Backbone interact. energy: -1.992 local terms energy: -134.766286 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -869.336338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.336338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.336338 (E_RNA) where: Base-Base interactions energy: -614.959 where: short stacking energy: -245.005 Base-Backbone interact. energy: 0.135 local terms energy: -254.511763 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -893.897347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.897347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.897347 (E_RNA) where: Base-Base interactions energy: -621.776 where: short stacking energy: -259.202 Base-Backbone interact. energy: -1.430 local terms energy: -270.691461 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -843.780402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.780402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.780402 (E_RNA) where: Base-Base interactions energy: -577.906 where: short stacking energy: -236.854 Base-Backbone interact. energy: 0.901 local terms energy: -266.775745 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -829.924922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.924922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.924922 (E_RNA) where: Base-Base interactions energy: -567.234 where: short stacking energy: -238.169 Base-Backbone interact. energy: -1.111 local terms energy: -261.580800 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -71.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -735.975932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.975932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.975932 (E_RNA) where: Base-Base interactions energy: -493.756 where: short stacking energy: -202.797 Base-Backbone interact. energy: -3.732 local terms energy: -238.487943 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -707.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.732423 (E_RNA) where: Base-Base interactions energy: -471.142 where: short stacking energy: -203.349 Base-Backbone interact. energy: -0.259 local terms energy: -236.330973 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -653.147643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.147643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.147643 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -193.669 Base-Backbone interact. energy: -0.671 local terms energy: -212.631865 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -613.079343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.079343 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.819 local terms energy: -189.010624 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -281.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.671690 (E_RNA) where: Base-Base interactions energy: -155.755 where: short stacking energy: -85.769 Base-Backbone interact. energy: 2.133 local terms energy: -128.049388 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -199.248502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.248502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.248502 (E_RNA) where: Base-Base interactions energy: -72.210 where: short stacking energy: -53.302 Base-Backbone interact. energy: -1.216 local terms energy: -125.822705 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: 11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -882.971700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.971700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.971700 (E_RNA) where: Base-Base interactions energy: -614.963 where: short stacking energy: -253.275 Base-Backbone interact. energy: -2.176 local terms energy: -265.832934 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -883.660065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.660065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.660065 (E_RNA) where: Base-Base interactions energy: -608.483 where: short stacking energy: -263.340 Base-Backbone interact. energy: -1.336 local terms energy: -273.840923 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -83.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -844.854241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.854241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.854241 (E_RNA) where: Base-Base interactions energy: -587.545 where: short stacking energy: -247.697 Base-Backbone interact. energy: -0.266 local terms energy: -257.043206 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -69.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -829.172849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.172849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.172849 (E_RNA) where: Base-Base interactions energy: -576.863 where: short stacking energy: -255.847 Base-Backbone interact. energy: 0.275 local terms energy: -252.584884 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -78.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -753.584412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.584412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.584412 (E_RNA) where: Base-Base interactions energy: -525.750 where: short stacking energy: -222.454 Base-Backbone interact. energy: -1.408 local terms energy: -226.426076 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -686.897651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.897651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.897651 (E_RNA) where: Base-Base interactions energy: -479.244 where: short stacking energy: -200.758 Base-Backbone interact. energy: -0.577 local terms energy: -207.077036 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -684.638220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.638220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.638220 (E_RNA) where: Base-Base interactions energy: -464.242 where: short stacking energy: -201.003 Base-Backbone interact. energy: -0.032 local terms energy: -220.364352 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -604.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927750 (E_RNA) where: Base-Base interactions energy: -392.375 where: short stacking energy: -170.158 Base-Backbone interact. energy: -1.074 local terms energy: -211.478536 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -36.683 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -350.398504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.398504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.398504 (E_RNA) where: Base-Base interactions energy: -197.350 where: short stacking energy: -112.190 Base-Backbone interact. energy: -2.192 local terms energy: -150.856914 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -220.210971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.210971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.210971 (E_RNA) where: Base-Base interactions energy: -106.775 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.875 local terms energy: -112.561125 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: 7.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -886.982477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.982477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.982477 (E_RNA) where: Base-Base interactions energy: -616.997 where: short stacking energy: -262.773 Base-Backbone interact. energy: -1.697 local terms energy: -268.288175 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -81.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -882.684600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.684600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.684600 (E_RNA) where: Base-Base interactions energy: -622.130 where: short stacking energy: -258.302 Base-Backbone interact. energy: -0.962 local terms energy: -259.593290 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -831.464468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.464468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.464468 (E_RNA) where: Base-Base interactions energy: -576.967 where: short stacking energy: -246.060 Base-Backbone interact. energy: -1.832 local terms energy: -252.665454 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -38.128 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -799.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.864877 (E_RNA) where: Base-Base interactions energy: -559.738 where: short stacking energy: -232.143 Base-Backbone interact. energy: -1.407 local terms energy: -238.719886 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -705.823372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.823372 (E_RNA) where: Base-Base interactions energy: -479.730 where: short stacking energy: -212.737 Base-Backbone interact. energy: -0.501 local terms energy: -225.591899 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -745.835403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.835403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.835403 (E_RNA) where: Base-Base interactions energy: -511.104 where: short stacking energy: -220.530 Base-Backbone interact. energy: -0.813 local terms energy: -233.918653 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -650.582187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.582187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.582187 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -180.140 Base-Backbone interact. energy: -0.666 local terms energy: -225.306089 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -646.305934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.305934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.305934 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.474 local terms energy: -193.194775 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -345.866798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.866798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.866798 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.531 local terms energy: -165.509961 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -268.939803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.939803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.939803 (E_RNA) where: Base-Base interactions energy: -130.000 where: short stacking energy: -57.261 Base-Backbone interact. energy: -0.044 local terms energy: -138.895313 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: 6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -891.540618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.540618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.540618 (E_RNA) where: Base-Base interactions energy: -613.783 where: short stacking energy: -268.231 Base-Backbone interact. energy: -0.662 local terms energy: -277.095522 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -869.329775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.329775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.329775 (E_RNA) where: Base-Base interactions energy: -611.115 where: short stacking energy: -265.378 Base-Backbone interact. energy: -0.012 local terms energy: -258.202954 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -80.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -842.598027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.598027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.598027 (E_RNA) where: Base-Base interactions energy: -604.949 where: short stacking energy: -251.435 Base-Backbone interact. energy: 0.008 local terms energy: -237.657321 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -815.155144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.155144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.155144 (E_RNA) where: Base-Base interactions energy: -573.811 where: short stacking energy: -240.466 Base-Backbone interact. energy: -0.130 local terms energy: -241.214308 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -665.743529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.743529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.743529 (E_RNA) where: Base-Base interactions energy: -468.178 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.571 local terms energy: -196.995294 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -749.907011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.907011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.907011 (E_RNA) where: Base-Base interactions energy: -515.841 where: short stacking energy: -218.013 Base-Backbone interact. energy: -1.466 local terms energy: -232.599673 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -635.066493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.066493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.066493 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.482 local terms energy: -208.394493 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -600.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760715 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -165.876 Base-Backbone interact. energy: 1.076 local terms energy: -206.731665 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -345.159259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.159259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.159259 (E_RNA) where: Base-Base interactions energy: -197.232 where: short stacking energy: -108.995 Base-Backbone interact. energy: 2.570 local terms energy: -150.497067 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -280.086854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.086854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.086854 (E_RNA) where: Base-Base interactions energy: -130.029 where: short stacking energy: -73.216 Base-Backbone interact. energy: -2.089 local terms energy: -147.969118 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -894.586748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.586748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.586748 (E_RNA) where: Base-Base interactions energy: -623.460 where: short stacking energy: -269.084 Base-Backbone interact. energy: -0.818 local terms energy: -270.308992 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -84.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -864.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.732987 (E_RNA) where: Base-Base interactions energy: -611.429 where: short stacking energy: -263.176 Base-Backbone interact. energy: -0.645 local terms energy: -252.659020 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -80.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -818.180574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.180574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.180574 (E_RNA) where: Base-Base interactions energy: -564.245 where: short stacking energy: -248.881 Base-Backbone interact. energy: -0.926 local terms energy: -253.009888 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -822.159325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.159325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.159325 (E_RNA) where: Base-Base interactions energy: -566.685 where: short stacking energy: -244.587 Base-Backbone interact. energy: -1.343 local terms energy: -254.131743 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -79.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -757.586463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.586463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.586463 (E_RNA) where: Base-Base interactions energy: -520.419 where: short stacking energy: -230.016 Base-Backbone interact. energy: 2.306 local terms energy: -239.473492 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -661.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.761360 (E_RNA) where: Base-Base interactions energy: -463.974 where: short stacking energy: -195.888 Base-Backbone interact. energy: 0.240 local terms energy: -198.027809 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -604.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860023 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -182.351 Base-Backbone interact. energy: 0.214 local terms energy: -199.622195 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -621.184348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.184348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.184348 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -187.404 Base-Backbone interact. energy: -0.481 local terms energy: -202.407214 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -48.870 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -349.018374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.018374 (E_RNA) where: Base-Base interactions energy: -184.329 where: short stacking energy: -105.514 Base-Backbone interact. energy: -0.068 local terms energy: -164.620890 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -198.766207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.766207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.766207 (E_RNA) where: Base-Base interactions energy: -55.460 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.724 local terms energy: -142.582585 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: 6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -918.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.786299 (E_RNA) where: Base-Base interactions energy: -643.782 where: short stacking energy: -277.636 Base-Backbone interact. energy: -0.941 local terms energy: -274.063084 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -86.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -878.486204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.486204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.486204 (E_RNA) where: Base-Base interactions energy: -620.387 where: short stacking energy: -263.595 Base-Backbone interact. energy: 0.215 local terms energy: -258.314218 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -53.483 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -78.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -805.097269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.097269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.097269 (E_RNA) where: Base-Base interactions energy: -564.250 where: short stacking energy: -237.051 Base-Backbone interact. energy: -0.058 local terms energy: -240.788869 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -813.889067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.889067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.889067 (E_RNA) where: Base-Base interactions energy: -571.610 where: short stacking energy: -228.975 Base-Backbone interact. energy: -2.017 local terms energy: -240.262541 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -726.959494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.959494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.959494 (E_RNA) where: Base-Base interactions energy: -499.560 where: short stacking energy: -214.001 Base-Backbone interact. energy: -1.742 local terms energy: -225.657868 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -656.816106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.816106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.816106 (E_RNA) where: Base-Base interactions energy: -447.011 where: short stacking energy: -198.777 Base-Backbone interact. energy: -0.629 local terms energy: -209.176582 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -633.022588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.022588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.022588 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.139 local terms energy: -219.394691 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -627.597624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.597624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597624 (E_RNA) where: Base-Base interactions energy: -439.321 where: short stacking energy: -169.118 Base-Backbone interact. energy: 0.455 local terms energy: -188.731149 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -335.953291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.953291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.953291 (E_RNA) where: Base-Base interactions energy: -181.943 where: short stacking energy: -85.383 Base-Backbone interact. energy: 1.969 local terms energy: -155.979258 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -203.499207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.499207 (E_RNA) where: Base-Base interactions energy: -67.410 where: short stacking energy: -61.330 Base-Backbone interact. energy: 0.080 local terms energy: -136.169559 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -899.545675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.545675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.545675 (E_RNA) where: Base-Base interactions energy: -628.432 where: short stacking energy: -264.052 Base-Backbone interact. energy: -0.700 local terms energy: -270.414346 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -887.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.035229 (E_RNA) where: Base-Base interactions energy: -628.730 where: short stacking energy: -266.039 Base-Backbone interact. energy: 2.137 local terms energy: -260.442238 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -81.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -820.620980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.620980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.620980 (E_RNA) where: Base-Base interactions energy: -574.828 where: short stacking energy: -228.968 Base-Backbone interact. energy: -1.310 local terms energy: -244.483366 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -840.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.040955 (E_RNA) where: Base-Base interactions energy: -582.049 where: short stacking energy: -247.114 Base-Backbone interact. energy: -0.769 local terms energy: -257.222972 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -80.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -766.005620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.005620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.005620 (E_RNA) where: Base-Base interactions energy: -524.624 where: short stacking energy: -224.288 Base-Backbone interact. energy: -1.257 local terms energy: -240.124437 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -653.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.932231 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -196.046 Base-Backbone interact. energy: -0.730 local terms energy: -206.141224 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -706.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.163082 (E_RNA) where: Base-Base interactions energy: -495.923 where: short stacking energy: -208.984 Base-Backbone interact. energy: -2.247 local terms energy: -207.993010 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -577.546486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546486 (E_RNA) where: Base-Base interactions energy: -386.512 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.422 local terms energy: -190.612578 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -284.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.646110 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -86.180 Base-Backbone interact. energy: -1.680 local terms energy: -137.273754 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -227.730538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.730538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.730538 (E_RNA) where: Base-Base interactions energy: -97.172 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.469 local terms energy: -130.089792 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: 1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -894.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.624507 (E_RNA) where: Base-Base interactions energy: -623.125 where: short stacking energy: -270.897 Base-Backbone interact. energy: -1.992 local terms energy: -269.507512 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -881.410677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.410677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.410677 (E_RNA) where: Base-Base interactions energy: -621.374 where: short stacking energy: -263.586 Base-Backbone interact. energy: -0.170 local terms energy: -259.866381 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -77.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -838.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.114915 (E_RNA) where: Base-Base interactions energy: -588.331 where: short stacking energy: -243.213 Base-Backbone interact. energy: -0.599 local terms energy: -249.184583 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -79.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -818.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.602770 (E_RNA) where: Base-Base interactions energy: -575.420 where: short stacking energy: -238.979 Base-Backbone interact. energy: -1.384 local terms energy: -241.799265 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -766.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.853693 (E_RNA) where: Base-Base interactions energy: -531.573 where: short stacking energy: -222.122 Base-Backbone interact. energy: 2.091 local terms energy: -237.371345 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -677.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.192381 (E_RNA) where: Base-Base interactions energy: -461.561 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.411 local terms energy: -214.220078 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -632.906390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.906390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.906390 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.143 local terms energy: -210.864522 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -602.926303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.926303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926303 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -181.150 Base-Backbone interact. energy: -0.093 local terms energy: -192.243602 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -53.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -256.974492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.974492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974492 (E_RNA) where: Base-Base interactions energy: -118.365 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.917 local terms energy: -137.693053 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -193.038824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.038824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.038824 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -50.473 Base-Backbone interact. energy: -1.125 local terms energy: -132.563974 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -886.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.221218 (E_RNA) where: Base-Base interactions energy: -615.776 where: short stacking energy: -265.440 Base-Backbone interact. energy: 0.317 local terms energy: -270.762863 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -81.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -885.876566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.876566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.876566 (E_RNA) where: Base-Base interactions energy: -613.448 where: short stacking energy: -270.202 Base-Backbone interact. energy: -0.250 local terms energy: -272.178920 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -43.248 tors. eta vs tors. theta energy: -81.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -831.766348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.766348 (E_RNA) where: Base-Base interactions energy: -579.761 where: short stacking energy: -236.399 Base-Backbone interact. energy: -0.655 local terms energy: -251.350587 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -815.493076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.493076 (E_RNA) where: Base-Base interactions energy: -568.748 where: short stacking energy: -247.646 Base-Backbone interact. energy: -0.213 local terms energy: -246.531943 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -763.364521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.364521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.364521 (E_RNA) where: Base-Base interactions energy: -522.328 where: short stacking energy: -220.458 Base-Backbone interact. energy: -0.501 local terms energy: -240.535327 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -655.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.917069 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -193.452 Base-Backbone interact. energy: -0.028 local terms energy: -233.070955 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -55.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -626.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.892130 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -192.990 Base-Backbone interact. energy: -2.477 local terms energy: -209.659296 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -648.506824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.506824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.506824 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -187.734 Base-Backbone interact. energy: -1.080 local terms energy: -208.254531 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -56.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -222.422794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.422794 (E_RNA) where: Base-Base interactions energy: -73.900 where: short stacking energy: -60.009 Base-Backbone interact. energy: 0.045 local terms energy: -148.567181 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -195.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.187739 (E_RNA) where: Base-Base interactions energy: -56.444 where: short stacking energy: -51.156 Base-Backbone interact. energy: 1.470 local terms energy: -140.213225 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -914.894105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.894105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.894105 (E_RNA) where: Base-Base interactions energy: -630.355 where: short stacking energy: -279.107 Base-Backbone interact. energy: -0.618 local terms energy: -283.920919 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -894.855940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.855940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.855940 (E_RNA) where: Base-Base interactions energy: -631.376 where: short stacking energy: -265.679 Base-Backbone interact. energy: -0.944 local terms energy: -262.536806 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -82.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -847.554904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.554904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.554904 (E_RNA) where: Base-Base interactions energy: -597.693 where: short stacking energy: -244.422 Base-Backbone interact. energy: 0.442 local terms energy: -250.304430 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -809.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.730753 (E_RNA) where: Base-Base interactions energy: -559.344 where: short stacking energy: -245.836 Base-Backbone interact. energy: -1.799 local terms energy: -248.587184 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -766.929402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.929402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.929402 (E_RNA) where: Base-Base interactions energy: -539.318 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.045 local terms energy: -227.566157 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -669.464764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.464764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.464764 (E_RNA) where: Base-Base interactions energy: -447.909 where: short stacking energy: -194.703 Base-Backbone interact. energy: -0.791 local terms energy: -220.764561 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -695.364676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.364676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.364676 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -202.126 Base-Backbone interact. energy: 3.077 local terms energy: -214.619439 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -61.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -606.561851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.561851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.561851 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.203 local terms energy: -205.042196 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -225.787431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.787431 (E_RNA) where: Base-Base interactions energy: -78.472 where: short stacking energy: -68.187 Base-Backbone interact. energy: -2.785 local terms energy: -144.530792 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -204.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014329 (E_RNA) where: Base-Base interactions energy: -74.996 where: short stacking energy: -73.510 Base-Backbone interact. energy: -2.747 local terms energy: -126.270858 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -895.166996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.166996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.166996 (E_RNA) where: Base-Base interactions energy: -642.182 where: short stacking energy: -273.471 Base-Backbone interact. energy: -0.582 local terms energy: -252.402469 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -891.309396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.309396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.309396 (E_RNA) where: Base-Base interactions energy: -618.940 where: short stacking energy: -261.810 Base-Backbone interact. energy: -0.446 local terms energy: -271.923198 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -845.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.179412 (E_RNA) where: Base-Base interactions energy: -587.610 where: short stacking energy: -235.347 Base-Backbone interact. energy: -1.672 local terms energy: -255.897188 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -815.967507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.967507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.967507 (E_RNA) where: Base-Base interactions energy: -574.547 where: short stacking energy: -250.867 Base-Backbone interact. energy: -1.371 local terms energy: -240.049972 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -75.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -770.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.144971 (E_RNA) where: Base-Base interactions energy: -528.440 where: short stacking energy: -224.873 Base-Backbone interact. energy: -2.686 local terms energy: -239.019354 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -640.282081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.282081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.282081 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -193.299 Base-Backbone interact. energy: -1.252 local terms energy: -214.347423 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -709.931788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.931788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.931788 (E_RNA) where: Base-Base interactions energy: -495.293 where: short stacking energy: -212.732 Base-Backbone interact. energy: -2.077 local terms energy: -212.562523 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -559.806466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806466 (E_RNA) where: Base-Base interactions energy: -384.055 where: short stacking energy: -156.579 Base-Backbone interact. energy: 1.039 local terms energy: -176.790571 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -239.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.286559 (E_RNA) where: Base-Base interactions energy: -85.971 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.981 local terms energy: -152.334519 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -201.667305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.667305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.667305 (E_RNA) where: Base-Base interactions energy: -80.496 where: short stacking energy: -66.060 Base-Backbone interact. energy: -2.618 local terms energy: -118.553300 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: 3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -891.603732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.603732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.603732 (E_RNA) where: Base-Base interactions energy: -623.708 where: short stacking energy: -268.053 Base-Backbone interact. energy: -0.453 local terms energy: -267.442881 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -80.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -890.309615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.309615 (E_RNA) where: Base-Base interactions energy: -617.275 where: short stacking energy: -269.251 Base-Backbone interact. energy: -0.105 local terms energy: -272.929639 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -84.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -846.226846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.226846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.226846 (E_RNA) where: Base-Base interactions energy: -598.270 where: short stacking energy: -240.094 Base-Backbone interact. energy: -0.504 local terms energy: -247.453016 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -70.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -814.672922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.672922 (E_RNA) where: Base-Base interactions energy: -566.162 where: short stacking energy: -233.449 Base-Backbone interact. energy: -2.216 local terms energy: -246.294915 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -75.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -763.038986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.038986 (E_RNA) where: Base-Base interactions energy: -543.395 where: short stacking energy: -234.311 Base-Backbone interact. energy: -0.171 local terms energy: -219.473359 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -715.885078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.885078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.885078 (E_RNA) where: Base-Base interactions energy: -496.177 where: short stacking energy: -209.180 Base-Backbone interact. energy: -2.012 local terms energy: -217.697004 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -662.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.843401 (E_RNA) where: Base-Base interactions energy: -456.598 where: short stacking energy: -191.132 Base-Backbone interact. energy: -1.270 local terms energy: -204.975343 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -543.491507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.491507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.491507 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.057 local terms energy: -185.971628 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -213.184146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184146 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -66.091 Base-Backbone interact. energy: 1.413 local terms energy: -138.055508 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -192.499113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.499113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.499113 (E_RNA) where: Base-Base interactions energy: -52.873 where: short stacking energy: -40.834 Base-Backbone interact. energy: -1.028 local terms energy: -138.597682 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -888.031389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.031389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.031389 (E_RNA) where: Base-Base interactions energy: -608.111 where: short stacking energy: -258.286 Base-Backbone interact. energy: 0.203 local terms energy: -280.123851 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -81.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -882.733765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.733765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.733765 (E_RNA) where: Base-Base interactions energy: -618.622 where: short stacking energy: -269.400 Base-Backbone interact. energy: -1.893 local terms energy: -262.218775 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -856.637396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.637396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.637396 (E_RNA) where: Base-Base interactions energy: -611.588 where: short stacking energy: -256.037 Base-Backbone interact. energy: -1.089 local terms energy: -243.960863 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -821.738216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.738216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.738216 (E_RNA) where: Base-Base interactions energy: -568.390 where: short stacking energy: -248.492 Base-Backbone interact. energy: -1.449 local terms energy: -251.899523 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -774.857318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.857318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.857318 (E_RNA) where: Base-Base interactions energy: -532.268 where: short stacking energy: -228.598 Base-Backbone interact. energy: -0.743 local terms energy: -241.846413 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -71.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -753.380975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.380975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.380975 (E_RNA) where: Base-Base interactions energy: -532.583 where: short stacking energy: -210.008 Base-Backbone interact. energy: -0.949 local terms energy: -219.848639 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -685.862722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.862722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.862722 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -183.850 Base-Backbone interact. energy: -0.955 local terms energy: -235.527182 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -525.671131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671131 (E_RNA) where: Base-Base interactions energy: -365.946 where: short stacking energy: -144.559 Base-Backbone interact. energy: -1.095 local terms energy: -158.629889 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -207.573432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.573432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.573432 (E_RNA) where: Base-Base interactions energy: -67.100 where: short stacking energy: -49.705 Base-Backbone interact. energy: -0.606 local terms energy: -139.867081 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: 8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -236.222277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.222277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.222277 (E_RNA) where: Base-Base interactions energy: -91.870 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.783 local terms energy: -143.568588 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -893.876451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.876451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.876451 (E_RNA) where: Base-Base interactions energy: -628.932 where: short stacking energy: -271.068 Base-Backbone interact. energy: -0.643 local terms energy: -264.300716 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -888.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.769819 (E_RNA) where: Base-Base interactions energy: -616.234 where: short stacking energy: -268.858 Base-Backbone interact. energy: -1.554 local terms energy: -270.982630 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -854.356624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.356624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.356624 (E_RNA) where: Base-Base interactions energy: -623.161 where: short stacking energy: -243.498 Base-Backbone interact. energy: -0.357 local terms energy: -230.837991 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -36.773 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -821.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.397479 (E_RNA) where: Base-Base interactions energy: -557.618 where: short stacking energy: -237.605 Base-Backbone interact. energy: -1.375 local terms energy: -262.404102 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -767.521893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.521893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.521893 (E_RNA) where: Base-Base interactions energy: -542.094 where: short stacking energy: -218.962 Base-Backbone interact. energy: -1.643 local terms energy: -223.784610 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -757.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.223569 (E_RNA) where: Base-Base interactions energy: -521.813 where: short stacking energy: -217.685 Base-Backbone interact. energy: -2.109 local terms energy: -233.301191 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -67.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -695.570825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.570825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.570825 (E_RNA) where: Base-Base interactions energy: -481.807 where: short stacking energy: -199.327 Base-Backbone interact. energy: -0.107 local terms energy: -213.656937 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -64.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -573.692482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.692482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692482 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -166.391 Base-Backbone interact. energy: -1.739 local terms energy: -185.507752 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -243.720964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.720964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.720964 (E_RNA) where: Base-Base interactions energy: -112.449 where: short stacking energy: -92.140 Base-Backbone interact. energy: 0.949 local terms energy: -132.220818 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -202.125910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.125910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.125910 (E_RNA) where: Base-Base interactions energy: -82.291 where: short stacking energy: -52.502 Base-Backbone interact. energy: -1.739 local terms energy: -118.096491 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: 7.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -893.121483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.121483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.121483 (E_RNA) where: Base-Base interactions energy: -623.325 where: short stacking energy: -262.495 Base-Backbone interact. energy: -1.184 local terms energy: -268.612513 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -77.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -887.240589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.240589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.240589 (E_RNA) where: Base-Base interactions energy: -609.000 where: short stacking energy: -261.248 Base-Backbone interact. energy: -1.169 local terms energy: -277.071114 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -83.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -859.434263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.434263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.434263 (E_RNA) where: Base-Base interactions energy: -609.775 where: short stacking energy: -237.903 Base-Backbone interact. energy: -1.517 local terms energy: -248.142950 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -823.865399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.865399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.865399 (E_RNA) where: Base-Base interactions energy: -576.099 where: short stacking energy: -257.784 Base-Backbone interact. energy: -0.682 local terms energy: -247.084177 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -80.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -784.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.622216 (E_RNA) where: Base-Base interactions energy: -543.543 where: short stacking energy: -227.245 Base-Backbone interact. energy: -0.496 local terms energy: -240.583683 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -743.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.594606 (E_RNA) where: Base-Base interactions energy: -512.031 where: short stacking energy: -227.400 Base-Backbone interact. energy: -0.749 local terms energy: -230.814745 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -661.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.168069 (E_RNA) where: Base-Base interactions energy: -453.300 where: short stacking energy: -184.309 Base-Backbone interact. energy: -0.907 local terms energy: -206.961000 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -578.684363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684363 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.866 local terms energy: -189.372491 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -227.416784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416784 (E_RNA) where: Base-Base interactions energy: -86.873 where: short stacking energy: -78.226 Base-Backbone interact. energy: 0.138 local terms energy: -140.681449 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -213.197489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.197489 (E_RNA) where: Base-Base interactions energy: -76.504 where: short stacking energy: -74.444 Base-Backbone interact. energy: 0.037 local terms energy: -136.730901 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: 4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -903.344233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.344233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.344233 (E_RNA) where: Base-Base interactions energy: -627.177 where: short stacking energy: -264.818 Base-Backbone interact. energy: -2.992 local terms energy: -273.175882 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -878.491563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.491563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.491563 (E_RNA) where: Base-Base interactions energy: -617.824 where: short stacking energy: -259.834 Base-Backbone interact. energy: -0.105 local terms energy: -260.562512 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -853.513711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.513711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.513711 (E_RNA) where: Base-Base interactions energy: -602.499 where: short stacking energy: -235.954 Base-Backbone interact. energy: -0.260 local terms energy: -250.754928 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -816.295866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.295866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.295866 (E_RNA) where: Base-Base interactions energy: -576.332 where: short stacking energy: -254.563 Base-Backbone interact. energy: -0.698 local terms energy: -239.266291 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -793.634861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.634861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.634861 (E_RNA) where: Base-Base interactions energy: -543.139 where: short stacking energy: -236.163 Base-Backbone interact. energy: -2.298 local terms energy: -248.197358 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -681.617753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617753 (E_RNA) where: Base-Base interactions energy: -458.740 where: short stacking energy: -196.327 Base-Backbone interact. energy: -1.064 local terms energy: -221.812785 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -691.430109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.430109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.430109 (E_RNA) where: Base-Base interactions energy: -471.713 where: short stacking energy: -202.902 Base-Backbone interact. energy: -1.076 local terms energy: -218.640799 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -560.734482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734482 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.096 local terms energy: -185.651981 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -228.133431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.133431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.133431 (E_RNA) where: Base-Base interactions energy: -97.761 where: short stacking energy: -60.005 Base-Backbone interact. energy: 2.153 local terms energy: -132.524839 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -248.490242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.490242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.490242 (E_RNA) where: Base-Base interactions energy: -129.264 where: short stacking energy: -63.699 Base-Backbone interact. energy: 1.324 local terms energy: -120.550652 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -894.081952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.081952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.081952 (E_RNA) where: Base-Base interactions energy: -628.011 where: short stacking energy: -279.225 Base-Backbone interact. energy: -0.690 local terms energy: -265.381056 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -890.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.124135 (E_RNA) where: Base-Base interactions energy: -626.401 where: short stacking energy: -258.596 Base-Backbone interact. energy: -0.562 local terms energy: -263.161846 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -47.877 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -83.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -827.041002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.041002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.041002 (E_RNA) where: Base-Base interactions energy: -582.716 where: short stacking energy: -255.577 Base-Backbone interact. energy: -2.252 local terms energy: -242.072453 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -837.460605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.460605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.460605 (E_RNA) where: Base-Base interactions energy: -590.002 where: short stacking energy: -250.306 Base-Backbone interact. energy: -1.994 local terms energy: -245.464549 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -72.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -776.320961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.320961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.320961 (E_RNA) where: Base-Base interactions energy: -547.191 where: short stacking energy: -242.028 Base-Backbone interact. energy: 0.710 local terms energy: -229.840175 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -685.048492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.048492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.048492 (E_RNA) where: Base-Base interactions energy: -456.310 where: short stacking energy: -190.282 Base-Backbone interact. energy: -0.292 local terms energy: -228.446215 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -53.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -682.707471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.707471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.707471 (E_RNA) where: Base-Base interactions energy: -460.314 where: short stacking energy: -190.202 Base-Backbone interact. energy: 1.605 local terms energy: -223.998882 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -58.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -587.334818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334818 (E_RNA) where: Base-Base interactions energy: -395.251 where: short stacking energy: -187.119 Base-Backbone interact. energy: -1.217 local terms energy: -190.866930 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -214.436375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.436375 (E_RNA) where: Base-Base interactions energy: -91.440 where: short stacking energy: -75.264 Base-Backbone interact. energy: 2.069 local terms energy: -125.065435 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: 14.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -302.623609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.623609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.623609 (E_RNA) where: Base-Base interactions energy: -163.945 where: short stacking energy: -99.856 Base-Backbone interact. energy: 0.876 local terms energy: -139.554472 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -898.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.168992 (E_RNA) where: Base-Base interactions energy: -625.824 where: short stacking energy: -284.248 Base-Backbone interact. energy: -1.132 local terms energy: -271.212281 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -84.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -882.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.079059 (E_RNA) where: Base-Base interactions energy: -625.296 where: short stacking energy: -259.023 Base-Backbone interact. energy: -1.213 local terms energy: -255.569488 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -833.959052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.959052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.959052 (E_RNA) where: Base-Base interactions energy: -579.592 where: short stacking energy: -235.078 Base-Backbone interact. energy: -1.693 local terms energy: -252.674117 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -835.244072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.244072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.244072 (E_RNA) where: Base-Base interactions energy: -593.310 where: short stacking energy: -252.027 Base-Backbone interact. energy: -0.157 local terms energy: -241.777011 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -766.997733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.997733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.997733 (E_RNA) where: Base-Base interactions energy: -546.459 where: short stacking energy: -238.514 Base-Backbone interact. energy: -1.115 local terms energy: -219.423834 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -68.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -718.501158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.501158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.501158 (E_RNA) where: Base-Base interactions energy: -503.698 where: short stacking energy: -201.579 Base-Backbone interact. energy: -0.570 local terms energy: -214.233463 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -632.895706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.895706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.895706 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -177.980 Base-Backbone interact. energy: -0.764 local terms energy: -204.841842 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -612.333981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.333981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.333981 (E_RNA) where: Base-Base interactions energy: -414.249 where: short stacking energy: -175.055 Base-Backbone interact. energy: -0.213 local terms energy: -197.872230 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -198.388967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.388967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.388967 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -51.755 Base-Backbone interact. energy: 0.578 local terms energy: -128.195396 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -287.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.876395 (E_RNA) where: Base-Base interactions energy: -155.000 where: short stacking energy: -83.035 Base-Backbone interact. energy: 2.030 local terms energy: -134.907196 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -890.164179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.164179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.164179 (E_RNA) where: Base-Base interactions energy: -632.516 where: short stacking energy: -260.612 Base-Backbone interact. energy: -2.743 local terms energy: -254.904887 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -874.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.950707 (E_RNA) where: Base-Base interactions energy: -612.009 where: short stacking energy: -261.295 Base-Backbone interact. energy: -0.844 local terms energy: -262.097360 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -53.722 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -79.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -846.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.528263 (E_RNA) where: Base-Base interactions energy: -587.265 where: short stacking energy: -242.637 Base-Backbone interact. energy: 1.964 local terms energy: -261.227475 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -809.128743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.128743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.128743 (E_RNA) where: Base-Base interactions energy: -572.244 where: short stacking energy: -233.573 Base-Backbone interact. energy: -1.368 local terms energy: -235.516656 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -776.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.192429 (E_RNA) where: Base-Base interactions energy: -541.748 where: short stacking energy: -225.637 Base-Backbone interact. energy: -3.439 local terms energy: -231.005398 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -742.660487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.660487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.660487 (E_RNA) where: Base-Base interactions energy: -523.369 where: short stacking energy: -200.831 Base-Backbone interact. energy: -0.860 local terms energy: -218.431822 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -58.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -603.152804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152804 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -166.412 Base-Backbone interact. energy: -0.746 local terms energy: -209.262130 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -605.018148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.018148 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.486 local terms energy: -206.452061 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -339.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.228334 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -85.740 Base-Backbone interact. energy: 2.142 local terms energy: -146.893025 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -199.809645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.809645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.809645 (E_RNA) where: Base-Base interactions energy: -86.067 where: short stacking energy: -57.483 Base-Backbone interact. energy: -0.217 local terms energy: -113.524840 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: 4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -888.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.347250 (E_RNA) where: Base-Base interactions energy: -621.335 where: short stacking energy: -255.672 Base-Backbone interact. energy: -1.178 local terms energy: -265.834206 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -865.800682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.800682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.800682 (E_RNA) where: Base-Base interactions energy: -607.482 where: short stacking energy: -247.389 Base-Backbone interact. energy: -1.047 local terms energy: -257.272184 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -876.352681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.352681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.352681 (E_RNA) where: Base-Base interactions energy: -622.064 where: short stacking energy: -263.477 Base-Backbone interact. energy: -0.273 local terms energy: -254.015647 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -813.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.821200 (E_RNA) where: Base-Base interactions energy: -560.663 where: short stacking energy: -246.083 Base-Backbone interact. energy: -0.580 local terms energy: -252.578467 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -74.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -770.369432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.369432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.369432 (E_RNA) where: Base-Base interactions energy: -534.974 where: short stacking energy: -234.804 Base-Backbone interact. energy: -1.816 local terms energy: -233.580030 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -758.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.884647 (E_RNA) where: Base-Base interactions energy: -529.994 where: short stacking energy: -211.373 Base-Backbone interact. energy: -3.258 local terms energy: -225.632490 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -606.945469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.945469 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -182.357 Base-Backbone interact. energy: -0.265 local terms energy: -208.475486 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -596.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348266 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -187.247 Base-Backbone interact. energy: -1.493 local terms energy: -171.520614 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -322.140681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140681 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -98.177 Base-Backbone interact. energy: -0.867 local terms energy: -153.855489 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -215.082588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.082588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.082588 (E_RNA) where: Base-Base interactions energy: -82.705 where: short stacking energy: -66.840 Base-Backbone interact. energy: 2.430 local terms energy: -134.807340 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -874.210605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.210605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.210605 (E_RNA) where: Base-Base interactions energy: -610.920 where: short stacking energy: -258.426 Base-Backbone interact. energy: -0.768 local terms energy: -262.522421 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -55.705 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -869.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.351848 (E_RNA) where: Base-Base interactions energy: -620.587 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.845 local terms energy: -247.919365 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -875.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.151501 (E_RNA) where: Base-Base interactions energy: -612.002 where: short stacking energy: -256.458 Base-Backbone interact. energy: -0.979 local terms energy: -262.170818 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -821.113818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.113818 (E_RNA) where: Base-Base interactions energy: -569.037 where: short stacking energy: -234.178 Base-Backbone interact. energy: -0.619 local terms energy: -251.457304 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -774.089522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.089522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.089522 (E_RNA) where: Base-Base interactions energy: -542.299 where: short stacking energy: -218.449 Base-Backbone interact. energy: -0.700 local terms energy: -231.090623 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -745.192183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.192183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.192183 (E_RNA) where: Base-Base interactions energy: -528.493 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.719 local terms energy: -215.980091 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -65.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -673.972165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.972165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.972165 (E_RNA) where: Base-Base interactions energy: -456.539 where: short stacking energy: -199.696 Base-Backbone interact. energy: -0.334 local terms energy: -217.099380 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -46.833 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -63.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -599.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.938845 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -165.668 Base-Backbone interact. energy: -1.330 local terms energy: -189.857578 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -329.122536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.122536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.122536 (E_RNA) where: Base-Base interactions energy: -179.281 where: short stacking energy: -98.103 Base-Backbone interact. energy: 0.082 local terms energy: -149.923181 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -238.582548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.582548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.582548 (E_RNA) where: Base-Base interactions energy: -102.641 where: short stacking energy: -52.907 Base-Backbone interact. energy: -1.877 local terms energy: -134.064821 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -897.524993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.524993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.524993 (E_RNA) where: Base-Base interactions energy: -628.810 where: short stacking energy: -263.615 Base-Backbone interact. energy: -2.015 local terms energy: -266.700369 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -900.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.588520 (E_RNA) where: Base-Base interactions energy: -624.825 where: short stacking energy: -268.955 Base-Backbone interact. energy: -0.958 local terms energy: -274.805423 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -82.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -853.875827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.875827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.875827 (E_RNA) where: Base-Base interactions energy: -614.636 where: short stacking energy: -249.485 Base-Backbone interact. energy: -0.858 local terms energy: -238.381115 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -812.528491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.528491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.528491 (E_RNA) where: Base-Base interactions energy: -582.126 where: short stacking energy: -249.072 Base-Backbone interact. energy: -1.138 local terms energy: -229.264800 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -783.909496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.909496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.909496 (E_RNA) where: Base-Base interactions energy: -531.976 where: short stacking energy: -225.695 Base-Backbone interact. energy: -1.537 local terms energy: -250.396572 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -751.389193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.389193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.389193 (E_RNA) where: Base-Base interactions energy: -524.911 where: short stacking energy: -228.271 Base-Backbone interact. energy: -0.242 local terms energy: -226.235381 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -624.584807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.584807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.584807 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -175.720 Base-Backbone interact. energy: -0.607 local terms energy: -196.056400 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -612.026542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.026542 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -176.792 Base-Backbone interact. energy: -0.308 local terms energy: -192.826349 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -290.690105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.690105 (E_RNA) where: Base-Base interactions energy: -130.591 where: short stacking energy: -83.723 Base-Backbone interact. energy: 1.398 local terms energy: -161.496587 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -200.949605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.949605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.949605 (E_RNA) where: Base-Base interactions energy: -80.570 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.228 local terms energy: -120.151107 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: 6.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -903.886187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.886187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.886187 (E_RNA) where: Base-Base interactions energy: -632.861 where: short stacking energy: -268.255 Base-Backbone interact. energy: -1.246 local terms energy: -269.779892 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -884.964047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.964047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.964047 (E_RNA) where: Base-Base interactions energy: -618.197 where: short stacking energy: -261.504 Base-Backbone interact. energy: -0.229 local terms energy: -266.538796 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -77.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -847.306459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.306459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.306459 (E_RNA) where: Base-Base interactions energy: -599.512 where: short stacking energy: -251.150 Base-Backbone interact. energy: -0.956 local terms energy: -246.838535 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -812.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.593720 (E_RNA) where: Base-Base interactions energy: -576.561 where: short stacking energy: -244.977 Base-Backbone interact. energy: -0.861 local terms energy: -235.171709 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -799.180259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.180259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.180259 (E_RNA) where: Base-Base interactions energy: -547.163 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.548 local terms energy: -251.469126 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -66.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -748.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.693498 (E_RNA) where: Base-Base interactions energy: -530.108 where: short stacking energy: -217.657 Base-Backbone interact. energy: -0.099 local terms energy: -218.486417 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -617.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.662478 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -175.619 Base-Backbone interact. energy: -0.325 local terms energy: -201.152893 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -646.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.887424 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -196.457 Base-Backbone interact. energy: -0.965 local terms energy: -201.461282 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -57.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -257.261911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.261911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.261911 (E_RNA) where: Base-Base interactions energy: -122.827 where: short stacking energy: -62.181 Base-Backbone interact. energy: 0.743 local terms energy: -135.178079 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -274.455884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.455884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.455884 (E_RNA) where: Base-Base interactions energy: -131.283 where: short stacking energy: -55.236 Base-Backbone interact. energy: 0.579 local terms energy: -143.752540 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -900.622166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.622166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.622166 (E_RNA) where: Base-Base interactions energy: -621.944 where: short stacking energy: -267.770 Base-Backbone interact. energy: -0.961 local terms energy: -277.717475 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -849.049039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.049039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.049039 (E_RNA) where: Base-Base interactions energy: -601.124 where: short stacking energy: -253.017 Base-Backbone interact. energy: -1.105 local terms energy: -246.819931 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -865.974751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.974751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.974751 (E_RNA) where: Base-Base interactions energy: -618.599 where: short stacking energy: -258.573 Base-Backbone interact. energy: -1.558 local terms energy: -245.817978 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -797.316151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.316151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.316151 (E_RNA) where: Base-Base interactions energy: -542.123 where: short stacking energy: -229.257 Base-Backbone interact. energy: -1.431 local terms energy: -253.762762 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -780.240880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.240880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.240880 (E_RNA) where: Base-Base interactions energy: -553.782 where: short stacking energy: -228.331 Base-Backbone interact. energy: -0.311 local terms energy: -226.147462 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -756.431351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.431351 (E_RNA) where: Base-Base interactions energy: -537.646 where: short stacking energy: -229.217 Base-Backbone interact. energy: -2.364 local terms energy: -216.421156 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -592.175139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.175139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175139 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -181.457 Base-Backbone interact. energy: -1.253 local terms energy: -186.052761 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -575.355120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355120 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.803 local terms energy: -172.898469 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -210.710808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.710808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.710808 (E_RNA) where: Base-Base interactions energy: -99.470 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.870 local terms energy: -110.370778 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -288.219882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.219882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.219882 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -92.942 Base-Backbone interact. energy: 3.416 local terms energy: -137.825229 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -896.032094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.032094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.032094 (E_RNA) where: Base-Base interactions energy: -621.809 where: short stacking energy: -255.782 Base-Backbone interact. energy: -1.252 local terms energy: -272.971128 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -857.626353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.626353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.626353 (E_RNA) where: Base-Base interactions energy: -605.844 where: short stacking energy: -249.318 Base-Backbone interact. energy: -1.176 local terms energy: -250.606556 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -871.118587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.118587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.118587 (E_RNA) where: Base-Base interactions energy: -607.309 where: short stacking energy: -254.106 Base-Backbone interact. energy: -0.949 local terms energy: -262.860141 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -807.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.293385 (E_RNA) where: Base-Base interactions energy: -551.826 where: short stacking energy: -235.967 Base-Backbone interact. energy: -0.102 local terms energy: -255.365997 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -786.161618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.161618 (E_RNA) where: Base-Base interactions energy: -551.933 where: short stacking energy: -233.889 Base-Backbone interact. energy: -0.324 local terms energy: -233.904359 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -755.433741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.433741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.433741 (E_RNA) where: Base-Base interactions energy: -532.492 where: short stacking energy: -230.579 Base-Backbone interact. energy: 0.374 local terms energy: -223.315578 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -656.944155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.944155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.944155 (E_RNA) where: Base-Base interactions energy: -451.396 where: short stacking energy: -191.014 Base-Backbone interact. energy: -1.072 local terms energy: -204.476355 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -594.732416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.732416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732416 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -161.797 Base-Backbone interact. energy: -1.901 local terms energy: -200.163701 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -346.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666408 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -111.116 Base-Backbone interact. energy: 0.028 local terms energy: -161.671841 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.523140 (E_RNA) where: Base-Base interactions energy: -75.940 where: short stacking energy: -62.549 Base-Backbone interact. energy: 6.685 local terms energy: -135.268826 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: 0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -901.776611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.776611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.776611 (E_RNA) where: Base-Base interactions energy: -631.189 where: short stacking energy: -267.271 Base-Backbone interact. energy: -1.398 local terms energy: -269.189502 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -874.696801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.696801 (E_RNA) where: Base-Base interactions energy: -611.528 where: short stacking energy: -257.285 Base-Backbone interact. energy: -1.662 local terms energy: -261.506725 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -847.098478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.098478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.098478 (E_RNA) where: Base-Base interactions energy: -606.359 where: short stacking energy: -246.972 Base-Backbone interact. energy: -0.868 local terms energy: -239.871691 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -72.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -798.428001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.428001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.428001 (E_RNA) where: Base-Base interactions energy: -557.841 where: short stacking energy: -234.267 Base-Backbone interact. energy: -0.852 local terms energy: -239.735461 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -775.304396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.304396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.304396 (E_RNA) where: Base-Base interactions energy: -535.754 where: short stacking energy: -223.403 Base-Backbone interact. energy: -0.949 local terms energy: -238.601764 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -762.000969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.000969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.000969 (E_RNA) where: Base-Base interactions energy: -533.615 where: short stacking energy: -229.908 Base-Backbone interact. energy: -1.022 local terms energy: -227.363956 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -70.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -660.495885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.495885 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -185.418 Base-Backbone interact. energy: -0.494 local terms energy: -217.126622 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -638.186046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.186046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.186046 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -180.769 Base-Backbone interact. energy: 0.190 local terms energy: -218.093291 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -359.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.609321 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -102.163 Base-Backbone interact. energy: 1.014 local terms energy: -146.066726 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -219.345311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.345311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.345311 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.592 local terms energy: -149.310230 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -880.729673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.729673 (E_RNA) where: Base-Base interactions energy: -615.345 where: short stacking energy: -257.099 Base-Backbone interact. energy: -0.815 local terms energy: -264.569072 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -42.701 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -888.072464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.072464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.072464 (E_RNA) where: Base-Base interactions energy: -626.333 where: short stacking energy: -254.987 Base-Backbone interact. energy: -0.060 local terms energy: -261.679111 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -846.376504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.376504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.376504 (E_RNA) where: Base-Base interactions energy: -592.766 where: short stacking energy: -236.352 Base-Backbone interact. energy: -2.102 local terms energy: -251.508336 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -802.174559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.174559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.174559 (E_RNA) where: Base-Base interactions energy: -560.106 where: short stacking energy: -241.168 Base-Backbone interact. energy: -0.664 local terms energy: -241.404712 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -809.283952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.283952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.283952 (E_RNA) where: Base-Base interactions energy: -562.464 where: short stacking energy: -258.846 Base-Backbone interact. energy: -1.512 local terms energy: -245.308746 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -723.453321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.453321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.453321 (E_RNA) where: Base-Base interactions energy: -512.633 where: short stacking energy: -221.236 Base-Backbone interact. energy: -0.287 local terms energy: -210.534132 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -674.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.292612 (E_RNA) where: Base-Base interactions energy: -461.949 where: short stacking energy: -197.818 Base-Backbone interact. energy: -0.422 local terms energy: -211.921991 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -620.239594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.239594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.239594 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -172.058 Base-Backbone interact. energy: 0.757 local terms energy: -210.576194 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -43.903 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -362.766949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.766949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.766949 (E_RNA) where: Base-Base interactions energy: -211.970 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.653 local terms energy: -150.143672 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -217.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.847284 (E_RNA) where: Base-Base interactions energy: -80.472 where: short stacking energy: -59.104 Base-Backbone interact. energy: -1.667 local terms energy: -135.708714 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: 2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -899.983900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.983900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.983900 (E_RNA) where: Base-Base interactions energy: -626.184 where: short stacking energy: -268.116 Base-Backbone interact. energy: -0.575 local terms energy: -273.225484 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -84.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -890.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.260634 (E_RNA) where: Base-Base interactions energy: -614.067 where: short stacking energy: -255.149 Base-Backbone interact. energy: -1.450 local terms energy: -274.743762 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -80.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -833.572968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.572968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.572968 (E_RNA) where: Base-Base interactions energy: -601.273 where: short stacking energy: -242.865 Base-Backbone interact. energy: -1.088 local terms energy: -231.211454 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -796.619455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.619455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.619455 (E_RNA) where: Base-Base interactions energy: -557.283 where: short stacking energy: -226.586 Base-Backbone interact. energy: 0.235 local terms energy: -239.572016 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -764.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.436872 (E_RNA) where: Base-Base interactions energy: -519.272 where: short stacking energy: -219.226 Base-Backbone interact. energy: -0.100 local terms energy: -245.064180 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -738.052098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.052098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.052098 (E_RNA) where: Base-Base interactions energy: -505.400 where: short stacking energy: -215.870 Base-Backbone interact. energy: -1.103 local terms energy: -231.549136 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -662.609023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.609023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.609023 (E_RNA) where: Base-Base interactions energy: -469.226 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.209 local terms energy: -193.173755 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -579.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824736 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -162.758 Base-Backbone interact. energy: 3.540 local terms energy: -207.981991 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -328.811879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.811879 (E_RNA) where: Base-Base interactions energy: -165.536 where: short stacking energy: -94.320 Base-Backbone interact. energy: -1.116 local terms energy: -162.159565 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -237.170695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.170695 (E_RNA) where: Base-Base interactions energy: -107.643 where: short stacking energy: -75.676 Base-Backbone interact. energy: 0.318 local terms energy: -129.845829 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -920.389801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.389801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.389801 (E_RNA) where: Base-Base interactions energy: -641.235 where: short stacking energy: -274.472 Base-Backbone interact. energy: -1.664 local terms energy: -277.490683 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -87.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -874.797360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.797360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.797360 (E_RNA) where: Base-Base interactions energy: -600.664 where: short stacking energy: -254.578 Base-Backbone interact. energy: -3.236 local terms energy: -270.897139 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -817.555792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.555792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.555792 (E_RNA) where: Base-Base interactions energy: -562.998 where: short stacking energy: -241.457 Base-Backbone interact. energy: -1.838 local terms energy: -252.720679 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -832.741986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.741986 (E_RNA) where: Base-Base interactions energy: -598.039 where: short stacking energy: -248.409 Base-Backbone interact. energy: -2.052 local terms energy: -232.651431 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -757.031853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.031853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.031853 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.438 local terms energy: -223.695078 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -63.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -744.681500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.681500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.681500 (E_RNA) where: Base-Base interactions energy: -515.893 where: short stacking energy: -219.854 Base-Backbone interact. energy: -0.125 local terms energy: -228.663749 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -65.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -646.997735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.997735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.997735 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -200.002 Base-Backbone interact. energy: -0.276 local terms energy: -212.819830 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -580.684068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684068 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -183.798 Base-Backbone interact. energy: 1.271 local terms energy: -191.747097 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -354.918761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.918761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.918761 (E_RNA) where: Base-Base interactions energy: -202.186 where: short stacking energy: -121.178 Base-Backbone interact. energy: 2.097 local terms energy: -154.829488 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -15.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -211.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.332065 (E_RNA) where: Base-Base interactions energy: -77.433 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.390 local terms energy: -133.508979 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -907.336673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.336673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.336673 (E_RNA) where: Base-Base interactions energy: -635.003 where: short stacking energy: -281.794 Base-Backbone interact. energy: -0.244 local terms energy: -272.088958 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -85.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -876.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.551759 (E_RNA) where: Base-Base interactions energy: -609.005 where: short stacking energy: -252.094 Base-Backbone interact. energy: -1.214 local terms energy: -266.333051 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -54.058 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -838.489965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.489965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.489965 (E_RNA) where: Base-Base interactions energy: -582.292 where: short stacking energy: -264.550 Base-Backbone interact. energy: -1.540 local terms energy: -254.657780 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -78.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -844.525087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.525087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.525087 (E_RNA) where: Base-Base interactions energy: -607.224 where: short stacking energy: -244.693 Base-Backbone interact. energy: -0.271 local terms energy: -237.029957 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -755.173108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.173108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.173108 (E_RNA) where: Base-Base interactions energy: -529.494 where: short stacking energy: -209.722 Base-Backbone interact. energy: -2.343 local terms energy: -223.336690 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -682.754598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.754598 (E_RNA) where: Base-Base interactions energy: -469.760 where: short stacking energy: -190.198 Base-Backbone interact. energy: -1.002 local terms energy: -211.992637 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -731.393543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.393543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.393543 (E_RNA) where: Base-Base interactions energy: -506.090 where: short stacking energy: -218.088 Base-Backbone interact. energy: 0.980 local terms energy: -226.283876 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -580.453353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.453353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.453353 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.101 local terms energy: -195.927424 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -319.844794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.844794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.844794 (E_RNA) where: Base-Base interactions energy: -174.657 where: short stacking energy: -100.246 Base-Backbone interact. energy: -3.068 local terms energy: -142.120040 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -201.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.027272 (E_RNA) where: Base-Base interactions energy: -72.316 where: short stacking energy: -60.664 Base-Backbone interact. energy: 2.486 local terms energy: -131.197401 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: 7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -898.653869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.653869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.653869 (E_RNA) where: Base-Base interactions energy: -625.079 where: short stacking energy: -270.532 Base-Backbone interact. energy: -1.853 local terms energy: -271.721073 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -82.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -866.399594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.399594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.399594 (E_RNA) where: Base-Base interactions energy: -606.406 where: short stacking energy: -258.401 Base-Backbone interact. energy: -1.488 local terms energy: -258.505570 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -852.511967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.511967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.511967 (E_RNA) where: Base-Base interactions energy: -609.678 where: short stacking energy: -250.789 Base-Backbone interact. energy: 0.845 local terms energy: -243.678498 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -794.093801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.093801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.093801 (E_RNA) where: Base-Base interactions energy: -560.805 where: short stacking energy: -227.713 Base-Backbone interact. energy: 2.674 local terms energy: -235.962933 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -738.856737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.856737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.856737 (E_RNA) where: Base-Base interactions energy: -515.018 where: short stacking energy: -200.342 Base-Backbone interact. energy: 0.077 local terms energy: -223.915969 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -733.951130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.951130 (E_RNA) where: Base-Base interactions energy: -504.460 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.479 local terms energy: -229.011801 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -63.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -754.057130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.057130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.057130 (E_RNA) where: Base-Base interactions energy: -532.152 where: short stacking energy: -211.419 Base-Backbone interact. energy: -0.485 local terms energy: -221.420081 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -39.738 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -566.072133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072133 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -159.192 Base-Backbone interact. energy: -1.021 local terms energy: -195.267048 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -338.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.680756 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -85.530 Base-Backbone interact. energy: 3.642 local terms energy: -160.650901 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -197.607463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.607463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.607463 (E_RNA) where: Base-Base interactions energy: -70.817 where: short stacking energy: -58.548 Base-Backbone interact. energy: -1.384 local terms energy: -125.406563 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -894.437590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.437590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.437590 (E_RNA) where: Base-Base interactions energy: -620.121 where: short stacking energy: -266.621 Base-Backbone interact. energy: -0.997 local terms energy: -273.319171 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -42.768 tors. eta vs tors. theta energy: -81.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -865.331042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.331042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.331042 (E_RNA) where: Base-Base interactions energy: -602.116 where: short stacking energy: -257.425 Base-Backbone interact. energy: -2.072 local terms energy: -261.142963 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -80.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -839.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.102478 (E_RNA) where: Base-Base interactions energy: -587.695 where: short stacking energy: -230.410 Base-Backbone interact. energy: -0.723 local terms energy: -250.684190 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -75.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -814.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.717044 (E_RNA) where: Base-Base interactions energy: -577.356 where: short stacking energy: -240.636 Base-Backbone interact. energy: -0.471 local terms energy: -236.890741 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -748.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.649758 (E_RNA) where: Base-Base interactions energy: -524.384 where: short stacking energy: -207.172 Base-Backbone interact. energy: -0.654 local terms energy: -223.612097 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -768.810408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.810408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.810408 (E_RNA) where: Base-Base interactions energy: -515.710 where: short stacking energy: -213.510 Base-Backbone interact. energy: -1.409 local terms energy: -251.691425 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -725.960461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.960461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.960461 (E_RNA) where: Base-Base interactions energy: -500.966 where: short stacking energy: -214.345 Base-Backbone interact. energy: -1.041 local terms energy: -223.953829 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -574.084685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084685 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.795 local terms energy: -168.585180 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -317.845442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.845442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.845442 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -101.425 Base-Backbone interact. energy: 0.297 local terms energy: -133.193430 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -193.040860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.040860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.040860 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -55.973 Base-Backbone interact. energy: -0.198 local terms energy: -133.377350 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: 6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -891.442762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.442762 (E_RNA) where: Base-Base interactions energy: -622.019 where: short stacking energy: -270.133 Base-Backbone interact. energy: -1.955 local terms energy: -267.468275 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -81.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -883.626961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.626961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.626961 (E_RNA) where: Base-Base interactions energy: -615.698 where: short stacking energy: -266.457 Base-Backbone interact. energy: -0.566 local terms energy: -267.363014 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -830.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.891056 (E_RNA) where: Base-Base interactions energy: -582.226 where: short stacking energy: -232.116 Base-Backbone interact. energy: -1.441 local terms energy: -247.224451 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -73.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -815.703940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.703940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.703940 (E_RNA) where: Base-Base interactions energy: -575.239 where: short stacking energy: -251.367 Base-Backbone interact. energy: -1.160 local terms energy: -239.304814 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -79.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -786.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.255040 (E_RNA) where: Base-Base interactions energy: -556.964 where: short stacking energy: -225.853 Base-Backbone interact. energy: -1.426 local terms energy: -227.864914 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -67.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -758.146467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.146467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.146467 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -224.796 Base-Backbone interact. energy: -0.173 local terms energy: -230.045292 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -734.485102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.485102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.485102 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -215.936 Base-Backbone interact. energy: -0.410 local terms energy: -224.381049 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -570.440235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440235 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.410 local terms energy: -183.716922 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -323.991735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.991735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.991735 (E_RNA) where: Base-Base interactions energy: -173.534 where: short stacking energy: -90.395 Base-Backbone interact. energy: 0.334 local terms energy: -150.791412 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -202.229344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.229344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.229344 (E_RNA) where: Base-Base interactions energy: -67.969 where: short stacking energy: -44.581 Base-Backbone interact. energy: -1.683 local terms energy: -132.576737 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: 1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -894.189670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.189670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.189670 (E_RNA) where: Base-Base interactions energy: -624.281 where: short stacking energy: -260.971 Base-Backbone interact. energy: -0.631 local terms energy: -269.277472 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -895.530063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.530063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.530063 (E_RNA) where: Base-Base interactions energy: -625.069 where: short stacking energy: -256.737 Base-Backbone interact. energy: -1.006 local terms energy: -269.455181 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -819.721162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.721162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.721162 (E_RNA) where: Base-Base interactions energy: -572.658 where: short stacking energy: -226.953 Base-Backbone interact. energy: 0.602 local terms energy: -247.665125 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -824.163528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.163528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.163528 (E_RNA) where: Base-Base interactions energy: -564.446 where: short stacking energy: -245.103 Base-Backbone interact. energy: -0.431 local terms energy: -259.286655 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -81.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -755.894663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.894663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.894663 (E_RNA) where: Base-Base interactions energy: -529.482 where: short stacking energy: -221.772 Base-Backbone interact. energy: -1.316 local terms energy: -225.097023 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -754.117719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.117719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.117719 (E_RNA) where: Base-Base interactions energy: -511.579 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.330 local terms energy: -242.208909 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -733.624067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.624067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.624067 (E_RNA) where: Base-Base interactions energy: -520.478 where: short stacking energy: -208.563 Base-Backbone interact. energy: 0.399 local terms energy: -213.544848 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -546.299414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299414 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.612 local terms energy: -182.642537 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -325.084386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.084386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.084386 (E_RNA) where: Base-Base interactions energy: -176.480 where: short stacking energy: -88.997 Base-Backbone interact. energy: 4.041 local terms energy: -152.645115 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -208.753173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.753173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.753173 (E_RNA) where: Base-Base interactions energy: -78.195 where: short stacking energy: -61.023 Base-Backbone interact. energy: -1.504 local terms energy: -129.053780 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -890.766417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.766417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.766417 (E_RNA) where: Base-Base interactions energy: -632.649 where: short stacking energy: -266.714 Base-Backbone interact. energy: -2.583 local terms energy: -255.534879 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -875.060653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.060653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.060653 (E_RNA) where: Base-Base interactions energy: -618.166 where: short stacking energy: -261.896 Base-Backbone interact. energy: -1.240 local terms energy: -255.654433 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -82.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -826.328193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.328193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.328193 (E_RNA) where: Base-Base interactions energy: -587.354 where: short stacking energy: -248.502 Base-Backbone interact. energy: -0.427 local terms energy: -238.547650 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -839.569585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.569585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.569585 (E_RNA) where: Base-Base interactions energy: -588.686 where: short stacking energy: -245.746 Base-Backbone interact. energy: -0.796 local terms energy: -250.087174 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -791.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.351996 (E_RNA) where: Base-Base interactions energy: -550.901 where: short stacking energy: -229.605 Base-Backbone interact. energy: -1.804 local terms energy: -238.646948 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -68.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -740.046109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.046109 (E_RNA) where: Base-Base interactions energy: -517.805 where: short stacking energy: -220.257 Base-Backbone interact. energy: -1.278 local terms energy: -220.963195 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -63.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -630.700088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.700088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.700088 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -178.603 Base-Backbone interact. energy: -3.088 local terms energy: -198.749773 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -559.352627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352627 (E_RNA) where: Base-Base interactions energy: -349.940 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.245 local terms energy: -209.167737 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -308.022195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.022195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.022195 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -74.287 Base-Backbone interact. energy: 1.021 local terms energy: -161.955473 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -199.898789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.898789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.898789 (E_RNA) where: Base-Base interactions energy: -82.256 where: short stacking energy: -61.501 Base-Backbone interact. energy: 4.343 local terms energy: -121.986496 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: 16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -904.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.007553 (E_RNA) where: Base-Base interactions energy: -638.969 where: short stacking energy: -264.131 Base-Backbone interact. energy: 0.039 local terms energy: -265.078040 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -873.897218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.897218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.897218 (E_RNA) where: Base-Base interactions energy: -607.407 where: short stacking energy: -259.350 Base-Backbone interact. energy: -0.085 local terms energy: -266.404812 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -80.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -836.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.632937 (E_RNA) where: Base-Base interactions energy: -576.252 where: short stacking energy: -248.965 Base-Backbone interact. energy: -0.159 local terms energy: -260.221594 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -833.503293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.503293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.503293 (E_RNA) where: Base-Base interactions energy: -591.792 where: short stacking energy: -246.603 Base-Backbone interact. energy: -2.876 local terms energy: -238.835465 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -80.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -799.077677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.077677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.077677 (E_RNA) where: Base-Base interactions energy: -548.934 where: short stacking energy: -232.208 Base-Backbone interact. energy: -0.448 local terms energy: -249.695145 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -788.389061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.389061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.389061 (E_RNA) where: Base-Base interactions energy: -540.944 where: short stacking energy: -223.519 Base-Backbone interact. energy: 5.617 local terms energy: -253.061685 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -625.954313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.954313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.954313 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -178.905 Base-Backbone interact. energy: 1.940 local terms energy: -204.388362 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -552.853514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.853514 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.185 local terms energy: -186.457321 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -324.316851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.316851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.316851 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.138 local terms energy: -154.245718 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -193.121440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.121440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.121440 (E_RNA) where: Base-Base interactions energy: -65.433 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.724 local terms energy: -126.963911 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: 5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -911.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.562102 (E_RNA) where: Base-Base interactions energy: -641.925 where: short stacking energy: -267.094 Base-Backbone interact. energy: -2.355 local terms energy: -267.282678 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -892.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.181498 (E_RNA) where: Base-Base interactions energy: -617.435 where: short stacking energy: -265.066 Base-Backbone interact. energy: -1.228 local terms energy: -273.518572 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -54.278 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -818.301971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.301971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.301971 (E_RNA) where: Base-Base interactions energy: -579.068 where: short stacking energy: -253.819 Base-Backbone interact. energy: -0.493 local terms energy: -238.741271 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -831.064475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.064475 (E_RNA) where: Base-Base interactions energy: -579.549 where: short stacking energy: -248.029 Base-Backbone interact. energy: -1.655 local terms energy: -249.859795 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -72.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -769.148032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.148032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.148032 (E_RNA) where: Base-Base interactions energy: -530.093 where: short stacking energy: -212.699 Base-Backbone interact. energy: -0.912 local terms energy: -238.142434 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -45.805 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -60.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -764.583894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.583894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.583894 (E_RNA) where: Base-Base interactions energy: -535.950 where: short stacking energy: -225.788 Base-Backbone interact. energy: -0.234 local terms energy: -228.400044 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -648.183903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.183903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.183903 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -189.245 Base-Backbone interact. energy: -2.154 local terms energy: -212.125223 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -581.736928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736928 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -173.186 Base-Backbone interact. energy: -1.132 local terms energy: -169.213565 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -306.840302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.840302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.840302 (E_RNA) where: Base-Base interactions energy: -157.058 where: short stacking energy: -96.169 Base-Backbone interact. energy: 1.682 local terms energy: -151.463686 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -222.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.394005 (E_RNA) where: Base-Base interactions energy: -90.655 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.913 local terms energy: -130.826408 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -905.067488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.067488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.067488 (E_RNA) where: Base-Base interactions energy: -634.407 where: short stacking energy: -263.551 Base-Backbone interact. energy: -2.566 local terms energy: -268.094557 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -880.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.152493 (E_RNA) where: Base-Base interactions energy: -623.323 where: short stacking energy: -262.463 Base-Backbone interact. energy: -1.830 local terms energy: -254.999123 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -826.413270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.413270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.413270 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -244.118 Base-Backbone interact. energy: -0.012 local terms energy: -257.250099 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -824.224556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.224556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.224556 (E_RNA) where: Base-Base interactions energy: -574.272 where: short stacking energy: -240.778 Base-Backbone interact. energy: -0.804 local terms energy: -249.149288 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -70.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -787.622356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.622356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.622356 (E_RNA) where: Base-Base interactions energy: -555.098 where: short stacking energy: -226.306 Base-Backbone interact. energy: -0.727 local terms energy: -231.797088 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -69.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -775.150718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.150718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.150718 (E_RNA) where: Base-Base interactions energy: -553.086 where: short stacking energy: -236.573 Base-Backbone interact. energy: -0.330 local terms energy: -221.734813 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -668.079884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.079884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.079884 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -196.842 Base-Backbone interact. energy: -1.266 local terms energy: -230.950983 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -615.699221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.699221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.699221 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -183.001 Base-Backbone interact. energy: -1.447 local terms energy: -199.861804 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -377.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.047719 (E_RNA) where: Base-Base interactions energy: -203.318 where: short stacking energy: -107.755 Base-Backbone interact. energy: -0.152 local terms energy: -173.577879 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -208.306664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.306664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.306664 (E_RNA) where: Base-Base interactions energy: -87.367 where: short stacking energy: -74.766 Base-Backbone interact. energy: -1.212 local terms energy: -119.728400 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -895.938602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.938602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.938602 (E_RNA) where: Base-Base interactions energy: -631.834 where: short stacking energy: -267.116 Base-Backbone interact. energy: -2.338 local terms energy: -261.766642 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -887.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.445481 (E_RNA) where: Base-Base interactions energy: -620.669 where: short stacking energy: -261.962 Base-Backbone interact. energy: -0.976 local terms energy: -265.801033 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -81.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -843.886410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.886410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.886410 (E_RNA) where: Base-Base interactions energy: -590.777 where: short stacking energy: -250.332 Base-Backbone interact. energy: -0.866 local terms energy: -252.243486 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -801.416164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.416164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.416164 (E_RNA) where: Base-Base interactions energy: -549.805 where: short stacking energy: -236.145 Base-Backbone interact. energy: -0.794 local terms energy: -250.817594 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -798.647888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.647888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.647888 (E_RNA) where: Base-Base interactions energy: -567.217 where: short stacking energy: -234.692 Base-Backbone interact. energy: -0.200 local terms energy: -231.230316 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -741.739396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.739396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.739396 (E_RNA) where: Base-Base interactions energy: -527.094 where: short stacking energy: -217.513 Base-Backbone interact. energy: -0.785 local terms energy: -213.861071 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -655.875329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.875329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.875329 (E_RNA) where: Base-Base interactions energy: -439.426 where: short stacking energy: -195.629 Base-Backbone interact. energy: -1.090 local terms energy: -215.359632 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -56.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -611.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462939 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.402 local terms energy: -196.491693 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -356.764112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.764112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764112 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -90.933 Base-Backbone interact. energy: -0.315 local terms energy: -160.359612 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -196.365521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.365521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.365521 (E_RNA) where: Base-Base interactions energy: -77.499 where: short stacking energy: -51.047 Base-Backbone interact. energy: 0.937 local terms energy: -119.803507 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: 7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -900.627988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.627988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.627988 (E_RNA) where: Base-Base interactions energy: -622.342 where: short stacking energy: -274.553 Base-Backbone interact. energy: -0.728 local terms energy: -277.557687 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -899.394202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.394202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.394202 (E_RNA) where: Base-Base interactions energy: -633.483 where: short stacking energy: -253.995 Base-Backbone interact. energy: -1.204 local terms energy: -264.707258 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -76.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -843.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.975221 (E_RNA) where: Base-Base interactions energy: -598.104 where: short stacking energy: -249.802 Base-Backbone interact. energy: -1.403 local terms energy: -244.469117 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -72.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -810.859720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.859720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.859720 (E_RNA) where: Base-Base interactions energy: -571.183 where: short stacking energy: -235.812 Base-Backbone interact. energy: -1.054 local terms energy: -238.622558 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -774.706380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.706380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.706380 (E_RNA) where: Base-Base interactions energy: -529.457 where: short stacking energy: -214.779 Base-Backbone interact. energy: -1.098 local terms energy: -244.151642 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -66.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -725.053675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.053675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.053675 (E_RNA) where: Base-Base interactions energy: -509.445 where: short stacking energy: -220.735 Base-Backbone interact. energy: -0.728 local terms energy: -214.880511 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -674.625673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.625673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.625673 (E_RNA) where: Base-Base interactions energy: -471.926 where: short stacking energy: -201.810 Base-Backbone interact. energy: -1.171 local terms energy: -201.528236 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -612.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765126 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -180.174 Base-Backbone interact. energy: -0.860 local terms energy: -206.681218 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -367.466331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.466331 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -119.235 Base-Backbone interact. energy: 1.595 local terms energy: -156.670013 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -206.985432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.985432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.985432 (E_RNA) where: Base-Base interactions energy: -79.970 where: short stacking energy: -53.429 Base-Backbone interact. energy: -0.854 local terms energy: -126.161575 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: 8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -884.755087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.755087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.755087 (E_RNA) where: Base-Base interactions energy: -621.646 where: short stacking energy: -256.896 Base-Backbone interact. energy: -1.213 local terms energy: -261.896095 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -78.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -880.355297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.355297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.355297 (E_RNA) where: Base-Base interactions energy: -612.735 where: short stacking energy: -258.927 Base-Backbone interact. energy: 0.531 local terms energy: -268.151268 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -84.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -807.116705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.116705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.116705 (E_RNA) where: Base-Base interactions energy: -570.511 where: short stacking energy: -239.840 Base-Backbone interact. energy: -0.853 local terms energy: -235.753094 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -74.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -836.432842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.432842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.432842 (E_RNA) where: Base-Base interactions energy: -601.292 where: short stacking energy: -252.353 Base-Backbone interact. energy: -1.069 local terms energy: -234.071906 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -72.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -759.231676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.231676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.231676 (E_RNA) where: Base-Base interactions energy: -517.473 where: short stacking energy: -218.988 Base-Backbone interact. energy: -1.388 local terms energy: -240.370518 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -754.243524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.243524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.243524 (E_RNA) where: Base-Base interactions energy: -527.990 where: short stacking energy: -231.744 Base-Backbone interact. energy: -0.205 local terms energy: -226.048744 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -712.244092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.244092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.244092 (E_RNA) where: Base-Base interactions energy: -477.748 where: short stacking energy: -202.366 Base-Backbone interact. energy: -0.737 local terms energy: -233.758969 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -56.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -569.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527716 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -154.629 Base-Backbone interact. energy: -3.211 local terms energy: -193.051878 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -371.581456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.581456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.581456 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -111.090 Base-Backbone interact. energy: -2.369 local terms energy: -171.384253 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -195.080843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.080843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.080843 (E_RNA) where: Base-Base interactions energy: -70.368 where: short stacking energy: -65.477 Base-Backbone interact. energy: -0.705 local terms energy: -124.007904 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -907.534619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.534619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.534619 (E_RNA) where: Base-Base interactions energy: -634.121 where: short stacking energy: -266.069 Base-Backbone interact. energy: -2.434 local terms energy: -270.979725 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -79.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -827.570625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.570625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.570625 (E_RNA) where: Base-Base interactions energy: -576.903 where: short stacking energy: -248.986 Base-Backbone interact. energy: -0.272 local terms energy: -250.395910 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -869.527804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.527804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.527804 (E_RNA) where: Base-Base interactions energy: -607.465 where: short stacking energy: -249.538 Base-Backbone interact. energy: -0.226 local terms energy: -261.837750 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -829.854194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.854194 (E_RNA) where: Base-Base interactions energy: -573.800 where: short stacking energy: -249.511 Base-Backbone interact. energy: -1.260 local terms energy: -254.794689 where: bonds (distance) C4'-P energy: -49.671 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -70.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -772.392833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.392833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.392833 (E_RNA) where: Base-Base interactions energy: -524.412 where: short stacking energy: -233.960 Base-Backbone interact. energy: -1.713 local terms energy: -246.267567 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -71.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -782.301596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.301596 (E_RNA) where: Base-Base interactions energy: -555.221 where: short stacking energy: -245.242 Base-Backbone interact. energy: -0.055 local terms energy: -227.025796 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -729.205004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.205004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.205004 (E_RNA) where: Base-Base interactions energy: -496.459 where: short stacking energy: -210.033 Base-Backbone interact. energy: 0.533 local terms energy: -233.279207 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -579.251349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251349 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.257 local terms energy: -200.565662 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -344.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602182 (E_RNA) where: Base-Base interactions energy: -182.423 where: short stacking energy: -91.161 Base-Backbone interact. energy: 0.676 local terms energy: -162.854649 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -200.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.301612 (E_RNA) where: Base-Base interactions energy: -68.457 where: short stacking energy: -61.514 Base-Backbone interact. energy: -0.659 local terms energy: -131.185378 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -2.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -908.111662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.111662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.111662 (E_RNA) where: Base-Base interactions energy: -639.775 where: short stacking energy: -275.718 Base-Backbone interact. energy: -2.247 local terms energy: -266.090151 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -80.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -826.403043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.403043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.403043 (E_RNA) where: Base-Base interactions energy: -571.157 where: short stacking energy: -241.967 Base-Backbone interact. energy: -0.280 local terms energy: -254.966258 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -884.376121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.376121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.376121 (E_RNA) where: Base-Base interactions energy: -610.695 where: short stacking energy: -266.086 Base-Backbone interact. energy: -0.615 local terms energy: -273.066011 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -82.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -832.316836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.316836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.316836 (E_RNA) where: Base-Base interactions energy: -589.858 where: short stacking energy: -246.854 Base-Backbone interact. energy: -0.489 local terms energy: -241.970201 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -68.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -801.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.546280 (E_RNA) where: Base-Base interactions energy: -555.600 where: short stacking energy: -238.545 Base-Backbone interact. energy: -0.323 local terms energy: -245.623597 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -73.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -750.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.507214 (E_RNA) where: Base-Base interactions energy: -523.602 where: short stacking energy: -225.745 Base-Backbone interact. energy: -0.369 local terms energy: -226.536627 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -740.384441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.384441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.384441 (E_RNA) where: Base-Base interactions energy: -526.552 where: short stacking energy: -222.502 Base-Backbone interact. energy: -0.967 local terms energy: -212.865476 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -598.405625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405625 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.576 local terms energy: -201.197937 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -384.773704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773704 (E_RNA) where: Base-Base interactions energy: -230.751 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.298 local terms energy: -153.724815 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -198.521781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.521781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.521781 (E_RNA) where: Base-Base interactions energy: -70.464 where: short stacking energy: -50.560 Base-Backbone interact. energy: 0.094 local terms energy: -128.151690 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -895.008276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.008276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.008276 (E_RNA) where: Base-Base interactions energy: -628.221 where: short stacking energy: -267.750 Base-Backbone interact. energy: -0.704 local terms energy: -266.083477 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -881.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.724927 (E_RNA) where: Base-Base interactions energy: -620.730 where: short stacking energy: -277.525 Base-Backbone interact. energy: -0.106 local terms energy: -260.889458 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -81.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -828.116962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.116962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.116962 (E_RNA) where: Base-Base interactions energy: -583.079 where: short stacking energy: -260.709 Base-Backbone interact. energy: -0.111 local terms energy: -244.927223 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -835.464811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.464811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.464811 (E_RNA) where: Base-Base interactions energy: -589.727 where: short stacking energy: -246.145 Base-Backbone interact. energy: 1.396 local terms energy: -247.134562 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -77.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -801.065785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.065785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.065785 (E_RNA) where: Base-Base interactions energy: -550.734 where: short stacking energy: -230.936 Base-Backbone interact. energy: -1.775 local terms energy: -248.556821 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -766.277991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.277991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.277991 (E_RNA) where: Base-Base interactions energy: -531.944 where: short stacking energy: -228.954 Base-Backbone interact. energy: 0.890 local terms energy: -235.224566 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -38.038 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -748.934144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.934144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.934144 (E_RNA) where: Base-Base interactions energy: -508.880 where: short stacking energy: -213.233 Base-Backbone interact. energy: -1.011 local terms energy: -239.043039 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -625.411066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.411066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.411066 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -178.104 Base-Backbone interact. energy: -0.209 local terms energy: -204.570443 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -337.542550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.542550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.542550 (E_RNA) where: Base-Base interactions energy: -177.518 where: short stacking energy: -99.853 Base-Backbone interact. energy: 3.165 local terms energy: -163.189124 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -203.740990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.740990 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -61.753 Base-Backbone interact. energy: -1.124 local terms energy: -134.139619 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -907.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.012795 (E_RNA) where: Base-Base interactions energy: -630.230 where: short stacking energy: -272.911 Base-Backbone interact. energy: -2.489 local terms energy: -274.293316 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -88.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -885.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.035686 (E_RNA) where: Base-Base interactions energy: -618.313 where: short stacking energy: -258.677 Base-Backbone interact. energy: -1.145 local terms energy: -265.577681 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -81.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -813.760057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.760057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.760057 (E_RNA) where: Base-Base interactions energy: -564.434 where: short stacking energy: -233.085 Base-Backbone interact. energy: -0.158 local terms energy: -249.168165 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -819.983063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.983063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.983063 (E_RNA) where: Base-Base interactions energy: -579.529 where: short stacking energy: -231.859 Base-Backbone interact. energy: -0.565 local terms energy: -239.889095 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -74.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -768.701055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.701055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.701055 (E_RNA) where: Base-Base interactions energy: -531.860 where: short stacking energy: -232.573 Base-Backbone interact. energy: 1.567 local terms energy: -238.407776 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -71.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -768.939642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.939642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.939642 (E_RNA) where: Base-Base interactions energy: -529.907 where: short stacking energy: -217.125 Base-Backbone interact. energy: 0.461 local terms energy: -239.493662 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -753.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.473318 (E_RNA) where: Base-Base interactions energy: -548.681 where: short stacking energy: -212.853 Base-Backbone interact. energy: -0.690 local terms energy: -204.102192 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -61.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -633.307151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.307151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.307151 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -195.690 Base-Backbone interact. energy: -0.050 local terms energy: -196.774352 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -349.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.511069 (E_RNA) where: Base-Base interactions energy: -196.921 where: short stacking energy: -103.265 Base-Backbone interact. energy: 2.841 local terms energy: -155.430796 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -193.977149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.977149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.977149 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -50.859 Base-Backbone interact. energy: 0.725 local terms energy: -138.186766 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: 4.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -896.925166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.925166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.925166 (E_RNA) where: Base-Base interactions energy: -621.150 where: short stacking energy: -264.871 Base-Backbone interact. energy: 1.319 local terms energy: -277.094078 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -902.202075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.202075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.202075 (E_RNA) where: Base-Base interactions energy: -628.467 where: short stacking energy: -274.743 Base-Backbone interact. energy: -0.337 local terms energy: -273.397549 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -812.925156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.925156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.925156 (E_RNA) where: Base-Base interactions energy: -571.452 where: short stacking energy: -246.824 Base-Backbone interact. energy: -0.021 local terms energy: -241.452331 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -819.493032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.493032 (E_RNA) where: Base-Base interactions energy: -573.009 where: short stacking energy: -229.866 Base-Backbone interact. energy: -0.425 local terms energy: -246.059132 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -796.714907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.714907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.714907 (E_RNA) where: Base-Base interactions energy: -548.646 where: short stacking energy: -230.094 Base-Backbone interact. energy: -0.019 local terms energy: -248.049798 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -790.650446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.650446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.650446 (E_RNA) where: Base-Base interactions energy: -542.620 where: short stacking energy: -230.228 Base-Backbone interact. energy: 0.633 local terms energy: -248.662689 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -74.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -736.608103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.608103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.608103 (E_RNA) where: Base-Base interactions energy: -519.054 where: short stacking energy: -205.422 Base-Backbone interact. energy: -0.903 local terms energy: -216.650891 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -65.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -599.778706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.778706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.778706 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.212 local terms energy: -206.247445 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -367.585670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.585670 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -101.576 Base-Backbone interact. energy: 4.672 local terms energy: -167.004040 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -207.463654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.463654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463654 (E_RNA) where: Base-Base interactions energy: -69.690 where: short stacking energy: -58.733 Base-Backbone interact. energy: 0.100 local terms energy: -137.873415 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: 3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -887.506963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.506963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.506963 (E_RNA) where: Base-Base interactions energy: -617.837 where: short stacking energy: -262.205 Base-Backbone interact. energy: 0.603 local terms energy: -270.273164 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -876.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.479392 (E_RNA) where: Base-Base interactions energy: -612.206 where: short stacking energy: -265.988 Base-Backbone interact. energy: -1.181 local terms energy: -263.093264 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -837.391600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.391600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.391600 (E_RNA) where: Base-Base interactions energy: -579.917 where: short stacking energy: -248.322 Base-Backbone interact. energy: -0.704 local terms energy: -256.770869 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -74.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -810.069358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.069358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.069358 (E_RNA) where: Base-Base interactions energy: -553.357 where: short stacking energy: -226.496 Base-Backbone interact. energy: -0.523 local terms energy: -256.188885 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -793.071679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.071679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.071679 (E_RNA) where: Base-Base interactions energy: -539.942 where: short stacking energy: -229.611 Base-Backbone interact. energy: -0.680 local terms energy: -252.449532 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -778.468247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.468247 (E_RNA) where: Base-Base interactions energy: -543.944 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.382 local terms energy: -234.142217 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -749.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.760392 (E_RNA) where: Base-Base interactions energy: -508.389 where: short stacking energy: -222.695 Base-Backbone interact. energy: 0.266 local terms energy: -241.638338 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -611.334976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.334976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334976 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -181.068 Base-Backbone interact. energy: -0.327 local terms energy: -198.408388 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -352.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034293 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -105.443 Base-Backbone interact. energy: -0.336 local terms energy: -173.470388 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -212.992666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.992666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.992666 (E_RNA) where: Base-Base interactions energy: -79.873 where: short stacking energy: -53.045 Base-Backbone interact. energy: -0.501 local terms energy: -132.618525 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -906.964024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.964024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.964024 (E_RNA) where: Base-Base interactions energy: -644.027 where: short stacking energy: -270.690 Base-Backbone interact. energy: -0.597 local terms energy: -262.340713 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -86.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -889.807867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.807867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.807867 (E_RNA) where: Base-Base interactions energy: -643.190 where: short stacking energy: -273.004 Base-Backbone interact. energy: -0.235 local terms energy: -246.382699 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -836.981718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.981718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.981718 (E_RNA) where: Base-Base interactions energy: -582.806 where: short stacking energy: -246.911 Base-Backbone interact. energy: -1.032 local terms energy: -253.143109 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -788.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.436888 (E_RNA) where: Base-Base interactions energy: -553.718 where: short stacking energy: -243.002 Base-Backbone interact. energy: -0.564 local terms energy: -234.155338 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -760.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.902411 (E_RNA) where: Base-Base interactions energy: -528.377 where: short stacking energy: -223.698 Base-Backbone interact. energy: -0.277 local terms energy: -232.247986 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -774.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.630838 (E_RNA) where: Base-Base interactions energy: -551.299 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.608 local terms energy: -222.723614 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -757.191638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.191638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.191638 (E_RNA) where: Base-Base interactions energy: -534.419 where: short stacking energy: -222.478 Base-Backbone interact. energy: -0.608 local terms energy: -222.164293 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -562.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676858 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -167.183 Base-Backbone interact. energy: -1.217 local terms energy: -193.157127 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -344.723603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.723603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.723603 (E_RNA) where: Base-Base interactions energy: -188.657 where: short stacking energy: -92.643 Base-Backbone interact. energy: 0.226 local terms energy: -156.292491 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -203.435926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435926 (E_RNA) where: Base-Base interactions energy: -59.319 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.132 local terms energy: -143.985286 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -912.007721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.007721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.007721 (E_RNA) where: Base-Base interactions energy: -635.551 where: short stacking energy: -277.071 Base-Backbone interact. energy: -0.093 local terms energy: -276.364084 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -84.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -878.947902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.947902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.947902 (E_RNA) where: Base-Base interactions energy: -623.768 where: short stacking energy: -270.913 Base-Backbone interact. energy: -1.792 local terms energy: -253.387761 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -820.626041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.626041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.626041 (E_RNA) where: Base-Base interactions energy: -548.817 where: short stacking energy: -236.149 Base-Backbone interact. energy: -1.475 local terms energy: -270.333750 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -817.944932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.944932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.944932 (E_RNA) where: Base-Base interactions energy: -570.380 where: short stacking energy: -232.795 Base-Backbone interact. energy: -0.290 local terms energy: -247.274360 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -791.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.836731 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -222.718 Base-Backbone interact. energy: 0.052 local terms energy: -250.201383 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -758.348865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.348865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.348865 (E_RNA) where: Base-Base interactions energy: -509.407 where: short stacking energy: -213.745 Base-Backbone interact. energy: 0.565 local terms energy: -249.506539 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -709.464249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.464249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.464249 (E_RNA) where: Base-Base interactions energy: -491.511 where: short stacking energy: -209.488 Base-Backbone interact. energy: -0.774 local terms energy: -217.178489 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -587.996620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996620 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -191.359 Base-Backbone interact. energy: 1.699 local terms energy: -198.011987 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -367.364594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.364594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.364594 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -108.273 Base-Backbone interact. energy: 0.173 local terms energy: -156.330746 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -204.064265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.064265 (E_RNA) where: Base-Base interactions energy: -84.546 where: short stacking energy: -80.750 Base-Backbone interact. energy: -1.462 local terms energy: -118.056298 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -901.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.412794 (E_RNA) where: Base-Base interactions energy: -635.279 where: short stacking energy: -278.382 Base-Backbone interact. energy: -0.703 local terms energy: -265.430642 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -879.918782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.918782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.918782 (E_RNA) where: Base-Base interactions energy: -620.244 where: short stacking energy: -274.922 Base-Backbone interact. energy: -0.365 local terms energy: -259.310347 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -82.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -814.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.617831 (E_RNA) where: Base-Base interactions energy: -569.485 where: short stacking energy: -258.700 Base-Backbone interact. energy: -0.072 local terms energy: -245.060530 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -836.202528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.202528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.202528 (E_RNA) where: Base-Base interactions energy: -591.198 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.484 local terms energy: -244.520925 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -77.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -787.465471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.465471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.465471 (E_RNA) where: Base-Base interactions energy: -543.649 where: short stacking energy: -232.935 Base-Backbone interact. energy: -0.345 local terms energy: -243.471728 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -769.783046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.783046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.783046 (E_RNA) where: Base-Base interactions energy: -524.249 where: short stacking energy: -225.616 Base-Backbone interact. energy: -2.109 local terms energy: -243.424919 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -672.394268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.394268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.394268 (E_RNA) where: Base-Base interactions energy: -460.312 where: short stacking energy: -200.957 Base-Backbone interact. energy: -0.757 local terms energy: -211.325087 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -58.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -577.648857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.648857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.648857 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -176.015 Base-Backbone interact. energy: -0.767 local terms energy: -167.900010 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -395.291314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.291314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291314 (E_RNA) where: Base-Base interactions energy: -246.136 where: short stacking energy: -122.748 Base-Backbone interact. energy: 0.576 local terms energy: -149.732283 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -206.208181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.208181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.208181 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -55.479 Base-Backbone interact. energy: -1.357 local terms energy: -137.835561 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -886.890820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.890820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.890820 (E_RNA) where: Base-Base interactions energy: -627.020 where: short stacking energy: -270.289 Base-Backbone interact. energy: -0.479 local terms energy: -259.392452 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -86.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -878.090386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.090386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.090386 (E_RNA) where: Base-Base interactions energy: -626.327 where: short stacking energy: -262.433 Base-Backbone interact. energy: 0.348 local terms energy: -252.111369 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -80.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -853.118260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.118260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.118260 (E_RNA) where: Base-Base interactions energy: -593.639 where: short stacking energy: -253.436 Base-Backbone interact. energy: -0.039 local terms energy: -259.439338 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -817.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.921469 (E_RNA) where: Base-Base interactions energy: -580.536 where: short stacking energy: -248.159 Base-Backbone interact. energy: 1.310 local terms energy: -238.695828 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -783.703544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.703544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.703544 (E_RNA) where: Base-Base interactions energy: -533.629 where: short stacking energy: -217.880 Base-Backbone interact. energy: -0.236 local terms energy: -249.838679 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -767.507349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.507349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.507349 (E_RNA) where: Base-Base interactions energy: -546.151 where: short stacking energy: -235.500 Base-Backbone interact. energy: -0.547 local terms energy: -220.809841 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -633.575493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.575493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575493 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -176.345 Base-Backbone interact. energy: -0.812 local terms energy: -208.842922 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -606.018994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018994 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.456 local terms energy: -210.806016 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -349.602684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.602684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602684 (E_RNA) where: Base-Base interactions energy: -192.736 where: short stacking energy: -116.239 Base-Backbone interact. energy: 1.646 local terms energy: -158.512805 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -200.899099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.899099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.899099 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -43.839 Base-Backbone interact. energy: -1.083 local terms energy: -130.385406 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: 8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -896.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.091084 (E_RNA) where: Base-Base interactions energy: -627.377 where: short stacking energy: -265.896 Base-Backbone interact. energy: -0.254 local terms energy: -268.460224 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -882.850562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.850562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.850562 (E_RNA) where: Base-Base interactions energy: -614.158 where: short stacking energy: -266.703 Base-Backbone interact. energy: -1.298 local terms energy: -267.395160 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -854.903359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.903359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.903359 (E_RNA) where: Base-Base interactions energy: -588.802 where: short stacking energy: -254.687 Base-Backbone interact. energy: -0.307 local terms energy: -265.793877 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -42.756 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -836.319392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.319392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.319392 (E_RNA) where: Base-Base interactions energy: -572.194 where: short stacking energy: -260.111 Base-Backbone interact. energy: -1.979 local terms energy: -262.146408 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -794.287913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.287913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.287913 (E_RNA) where: Base-Base interactions energy: -546.279 where: short stacking energy: -227.887 Base-Backbone interact. energy: -0.783 local terms energy: -247.225775 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -790.357904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.357904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.357904 (E_RNA) where: Base-Base interactions energy: -546.307 where: short stacking energy: -232.946 Base-Backbone interact. energy: -0.576 local terms energy: -243.474788 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -689.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.862432 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -203.852 Base-Backbone interact. energy: -1.471 local terms energy: -212.794409 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -623.608981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.608981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608981 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -173.019 Base-Backbone interact. energy: 0.681 local terms energy: -207.929977 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -326.443633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.443633 (E_RNA) where: Base-Base interactions energy: -179.387 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.859 local terms energy: -146.197630 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -201.066886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.066886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.066886 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -52.385 Base-Backbone interact. energy: -0.382 local terms energy: -129.847813 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -916.816192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.816192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.816192 (E_RNA) where: Base-Base interactions energy: -636.114 where: short stacking energy: -270.809 Base-Backbone interact. energy: -1.102 local terms energy: -279.600257 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -86.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -874.944546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.944546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.944546 (E_RNA) where: Base-Base interactions energy: -618.623 where: short stacking energy: -265.024 Base-Backbone interact. energy: -1.176 local terms energy: -255.146134 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -84.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -825.987850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.987850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.987850 (E_RNA) where: Base-Base interactions energy: -567.961 where: short stacking energy: -246.420 Base-Backbone interact. energy: -0.079 local terms energy: -257.947933 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -79.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -828.630009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.630009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.630009 (E_RNA) where: Base-Base interactions energy: -581.959 where: short stacking energy: -244.092 Base-Backbone interact. energy: -1.234 local terms energy: -245.436733 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -799.612856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.612856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.612856 (E_RNA) where: Base-Base interactions energy: -561.470 where: short stacking energy: -234.127 Base-Backbone interact. energy: -0.201 local terms energy: -237.941524 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -731.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.681886 (E_RNA) where: Base-Base interactions energy: -494.796 where: short stacking energy: -214.240 Base-Backbone interact. energy: -0.279 local terms energy: -236.606301 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -708.734868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.734868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.734868 (E_RNA) where: Base-Base interactions energy: -493.139 where: short stacking energy: -207.588 Base-Backbone interact. energy: -0.832 local terms energy: -214.763654 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -620.972033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.972033 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -197.123 Base-Backbone interact. energy: 0.506 local terms energy: -192.267800 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -214.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.776384 (E_RNA) where: Base-Base interactions energy: -90.390 where: short stacking energy: -61.771 Base-Backbone interact. energy: -1.157 local terms energy: -123.229779 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: 10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -291.132045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.132045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.132045 (E_RNA) where: Base-Base interactions energy: -159.775 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.164 local terms energy: -131.192622 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -884.185984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.185984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.185984 (E_RNA) where: Base-Base interactions energy: -614.780 where: short stacking energy: -255.220 Base-Backbone interact. energy: -1.039 local terms energy: -268.367570 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -80.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -879.515733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.515733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.515733 (E_RNA) where: Base-Base interactions energy: -614.929 where: short stacking energy: -258.066 Base-Backbone interact. energy: -1.871 local terms energy: -262.715273 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -82.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -830.171813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.171813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.171813 (E_RNA) where: Base-Base interactions energy: -568.778 where: short stacking energy: -237.974 Base-Backbone interact. energy: -0.040 local terms energy: -261.353433 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -834.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.489129 (E_RNA) where: Base-Base interactions energy: -573.795 where: short stacking energy: -244.486 Base-Backbone interact. energy: -1.958 local terms energy: -258.736326 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -795.871346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.871346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.871346 (E_RNA) where: Base-Base interactions energy: -546.697 where: short stacking energy: -229.186 Base-Backbone interact. energy: -4.617 local terms energy: -244.557671 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -72.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -804.116180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.116180 (E_RNA) where: Base-Base interactions energy: -559.931 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.343 local terms energy: -243.841891 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -746.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.804059 (E_RNA) where: Base-Base interactions energy: -526.005 where: short stacking energy: -224.945 Base-Backbone interact. energy: -0.050 local terms energy: -220.748784 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -656.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.278962 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -180.733 Base-Backbone interact. energy: -0.538 local terms energy: -197.856200 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -220.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673123 (E_RNA) where: Base-Base interactions energy: -108.738 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.965 local terms energy: -110.970618 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -320.676405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.676405 (E_RNA) where: Base-Base interactions energy: -180.673 where: short stacking energy: -100.470 Base-Backbone interact. energy: -0.373 local terms energy: -139.630396 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -892.625625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.625625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.625625 (E_RNA) where: Base-Base interactions energy: -622.141 where: short stacking energy: -268.231 Base-Backbone interact. energy: -0.720 local terms energy: -269.764432 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -877.841560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.841560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.841560 (E_RNA) where: Base-Base interactions energy: -605.198 where: short stacking energy: -262.451 Base-Backbone interact. energy: 1.319 local terms energy: -273.962427 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -84.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -848.082529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.082529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.082529 (E_RNA) where: Base-Base interactions energy: -583.917 where: short stacking energy: -248.820 Base-Backbone interact. energy: 0.349 local terms energy: -264.514699 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -75.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -808.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.247935 (E_RNA) where: Base-Base interactions energy: -545.126 where: short stacking energy: -240.174 Base-Backbone interact. energy: -1.008 local terms energy: -262.113459 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -784.645950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.645950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.645950 (E_RNA) where: Base-Base interactions energy: -551.270 where: short stacking energy: -225.862 Base-Backbone interact. energy: -2.361 local terms energy: -231.015645 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -46.695 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -766.415024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.415024 (E_RNA) where: Base-Base interactions energy: -537.405 where: short stacking energy: -220.197 Base-Backbone interact. energy: -0.590 local terms energy: -228.420480 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -759.658957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.658957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.658957 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -220.040 Base-Backbone interact. energy: -0.549 local terms energy: -236.623898 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -664.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.318111 (E_RNA) where: Base-Base interactions energy: -458.235 where: short stacking energy: -197.586 Base-Backbone interact. energy: 1.228 local terms energy: -207.311302 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -54.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -336.010368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.010368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010368 (E_RNA) where: Base-Base interactions energy: -203.760 where: short stacking energy: -105.601 Base-Backbone interact. energy: -0.489 local terms energy: -131.760863 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -215.082635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.082635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.082635 (E_RNA) where: Base-Base interactions energy: -73.357 where: short stacking energy: -66.052 Base-Backbone interact. energy: -1.891 local terms energy: -139.834576 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -905.688682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.688682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688682 (E_RNA) where: Base-Base interactions energy: -628.600 where: short stacking energy: -260.366 Base-Backbone interact. energy: -0.416 local terms energy: -276.672626 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -37.113 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -876.037018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.037018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.037018 (E_RNA) where: Base-Base interactions energy: -622.835 where: short stacking energy: -270.048 Base-Backbone interact. energy: 1.429 local terms energy: -254.630900 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -80.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -835.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.372090 (E_RNA) where: Base-Base interactions energy: -574.955 where: short stacking energy: -255.783 Base-Backbone interact. energy: -1.636 local terms energy: -258.781063 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -817.679975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.679975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.679975 (E_RNA) where: Base-Base interactions energy: -559.948 where: short stacking energy: -235.161 Base-Backbone interact. energy: -1.710 local terms energy: -256.021998 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -77.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -782.878762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.878762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.878762 (E_RNA) where: Base-Base interactions energy: -538.094 where: short stacking energy: -223.074 Base-Backbone interact. energy: 0.274 local terms energy: -245.059044 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -742.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.291830 (E_RNA) where: Base-Base interactions energy: -513.088 where: short stacking energy: -218.881 Base-Backbone interact. energy: -1.272 local terms energy: -227.932516 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -747.810931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.810931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.810931 (E_RNA) where: Base-Base interactions energy: -503.707 where: short stacking energy: -220.816 Base-Backbone interact. energy: -1.316 local terms energy: -242.787355 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -641.842964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.842964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.842964 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.932 local terms energy: -212.999845 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -335.398902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398902 (E_RNA) where: Base-Base interactions energy: -183.979 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.895 local terms energy: -150.524914 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -223.171282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.171282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.171282 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.949 local terms energy: -139.422773 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -904.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.813615 (E_RNA) where: Base-Base interactions energy: -627.573 where: short stacking energy: -266.863 Base-Backbone interact. energy: -1.471 local terms energy: -275.769918 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -42.299 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -876.561875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.561875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.561875 (E_RNA) where: Base-Base interactions energy: -614.827 where: short stacking energy: -261.890 Base-Backbone interact. energy: 0.061 local terms energy: -261.796374 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -82.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -845.958523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.958523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.958523 (E_RNA) where: Base-Base interactions energy: -588.380 where: short stacking energy: -246.855 Base-Backbone interact. energy: -0.884 local terms energy: -256.694811 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -79.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -813.972682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.972682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.972682 (E_RNA) where: Base-Base interactions energy: -571.428 where: short stacking energy: -248.814 Base-Backbone interact. energy: 0.386 local terms energy: -242.931112 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -74.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -774.528951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.528951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.528951 (E_RNA) where: Base-Base interactions energy: -541.475 where: short stacking energy: -232.074 Base-Backbone interact. energy: -0.886 local terms energy: -232.168228 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -771.954267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.954267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.954267 (E_RNA) where: Base-Base interactions energy: -533.113 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.836 local terms energy: -238.005504 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -729.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.106554 (E_RNA) where: Base-Base interactions energy: -506.562 where: short stacking energy: -227.899 Base-Backbone interact. energy: -2.366 local terms energy: -220.178333 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -71.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -628.810486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.810486 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.281 local terms energy: -217.747101 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -336.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.517272 (E_RNA) where: Base-Base interactions energy: -188.697 where: short stacking energy: -88.635 Base-Backbone interact. energy: 2.852 local terms energy: -150.671761 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -216.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.050868 (E_RNA) where: Base-Base interactions energy: -70.481 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.728 local terms energy: -144.841622 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -909.859759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.859759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.859759 (E_RNA) where: Base-Base interactions energy: -631.579 where: short stacking energy: -274.148 Base-Backbone interact. energy: -0.570 local terms energy: -277.710616 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -41.156 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -876.999815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.999815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.999815 (E_RNA) where: Base-Base interactions energy: -610.430 where: short stacking energy: -252.352 Base-Backbone interact. energy: 1.071 local terms energy: -267.640614 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -79.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -848.807878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.807878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.807878 (E_RNA) where: Base-Base interactions energy: -595.289 where: short stacking energy: -247.914 Base-Backbone interact. energy: -0.287 local terms energy: -253.231746 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -75.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -829.160958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.160958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.160958 (E_RNA) where: Base-Base interactions energy: -574.614 where: short stacking energy: -238.647 Base-Backbone interact. energy: -2.358 local terms energy: -252.188944 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -75.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -778.052720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.052720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.052720 (E_RNA) where: Base-Base interactions energy: -533.241 where: short stacking energy: -238.927 Base-Backbone interact. energy: -1.775 local terms energy: -243.037035 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -73.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -754.567038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.567038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.567038 (E_RNA) where: Base-Base interactions energy: -533.331 where: short stacking energy: -224.850 Base-Backbone interact. energy: -0.489 local terms energy: -220.747258 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -736.782883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.782883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.782883 (E_RNA) where: Base-Base interactions energy: -520.012 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.551 local terms energy: -216.219651 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -623.103991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.103991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.103991 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -195.406 Base-Backbone interact. energy: 0.228 local terms energy: -196.129028 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -324.461232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.461232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461232 (E_RNA) where: Base-Base interactions energy: -177.916 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.353 local terms energy: -146.192350 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -202.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.733391 (E_RNA) where: Base-Base interactions energy: -72.592 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.557 local terms energy: -129.584414 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -901.488841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.488841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.488841 (E_RNA) where: Base-Base interactions energy: -631.476 where: short stacking energy: -270.869 Base-Backbone interact. energy: -1.093 local terms energy: -268.919505 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -81.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -876.668537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.668537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.668537 (E_RNA) where: Base-Base interactions energy: -612.278 where: short stacking energy: -262.864 Base-Backbone interact. energy: -0.574 local terms energy: -263.816728 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -838.344105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.344105 (E_RNA) where: Base-Base interactions energy: -576.981 where: short stacking energy: -243.344 Base-Backbone interact. energy: -1.389 local terms energy: -259.974423 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -77.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -811.555087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.555087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.555087 (E_RNA) where: Base-Base interactions energy: -579.150 where: short stacking energy: -240.620 Base-Backbone interact. energy: 2.590 local terms energy: -234.995215 where: bonds (distance) C4'-P energy: -47.038 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -75.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -772.032280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.032280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.032280 (E_RNA) where: Base-Base interactions energy: -538.365 where: short stacking energy: -230.673 Base-Backbone interact. energy: -1.136 local terms energy: -232.531363 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -754.359255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.359255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.359255 (E_RNA) where: Base-Base interactions energy: -529.901 where: short stacking energy: -223.956 Base-Backbone interact. energy: 1.228 local terms energy: -225.686349 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -722.732626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.732626 (E_RNA) where: Base-Base interactions energy: -483.739 where: short stacking energy: -197.802 Base-Backbone interact. energy: -0.355 local terms energy: -238.638403 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -619.874209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.874209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.874209 (E_RNA) where: Base-Base interactions energy: -403.287 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.324 local terms energy: -216.262897 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -316.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283035 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.863 local terms energy: -159.154932 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -192.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.949965 (E_RNA) where: Base-Base interactions energy: -55.128 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.143 local terms energy: -137.679043 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -891.502634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.502634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.502634 (E_RNA) where: Base-Base interactions energy: -621.155 where: short stacking energy: -268.664 Base-Backbone interact. energy: -2.128 local terms energy: -268.219829 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -874.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.202178 (E_RNA) where: Base-Base interactions energy: -610.214 where: short stacking energy: -266.054 Base-Backbone interact. energy: -0.291 local terms energy: -263.696912 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -835.817271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.817271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.817271 (E_RNA) where: Base-Base interactions energy: -580.596 where: short stacking energy: -259.782 Base-Backbone interact. energy: -0.724 local terms energy: -254.497591 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -75.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -799.033584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.033584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.033584 (E_RNA) where: Base-Base interactions energy: -565.271 where: short stacking energy: -242.490 Base-Backbone interact. energy: -0.632 local terms energy: -233.130511 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -799.400888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.400888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.400888 (E_RNA) where: Base-Base interactions energy: -561.760 where: short stacking energy: -238.293 Base-Backbone interact. energy: -0.529 local terms energy: -237.111378 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -66.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -748.286124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.286124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.286124 (E_RNA) where: Base-Base interactions energy: -526.753 where: short stacking energy: -228.649 Base-Backbone interact. energy: -1.059 local terms energy: -220.474504 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -68.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -746.205509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.205509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.205509 (E_RNA) where: Base-Base interactions energy: -526.602 where: short stacking energy: -232.004 Base-Backbone interact. energy: -2.054 local terms energy: -217.549323 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -600.054479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.054479 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -161.744 Base-Backbone interact. energy: -1.588 local terms energy: -204.380016 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -264.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.589358 (E_RNA) where: Base-Base interactions energy: -117.065 where: short stacking energy: -76.345 Base-Backbone interact. energy: 0.045 local terms energy: -147.569136 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -232.969886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.969886 (E_RNA) where: Base-Base interactions energy: -111.070 where: short stacking energy: -68.010 Base-Backbone interact. energy: 1.802 local terms energy: -123.701912 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: 5.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -905.673330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.673330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.673330 (E_RNA) where: Base-Base interactions energy: -632.756 where: short stacking energy: -275.184 Base-Backbone interact. energy: -0.100 local terms energy: -272.817032 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -84.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -867.300682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.300682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.300682 (E_RNA) where: Base-Base interactions energy: -596.317 where: short stacking energy: -252.216 Base-Backbone interact. energy: -1.013 local terms energy: -269.970935 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -79.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -830.058110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.058110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.058110 (E_RNA) where: Base-Base interactions energy: -573.877 where: short stacking energy: -251.085 Base-Backbone interact. energy: -1.667 local terms energy: -254.514656 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -800.082751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.082751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.082751 (E_RNA) where: Base-Base interactions energy: -557.371 where: short stacking energy: -227.737 Base-Backbone interact. energy: -3.445 local terms energy: -239.266849 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -820.609031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.609031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.609031 (E_RNA) where: Base-Base interactions energy: -563.063 where: short stacking energy: -238.912 Base-Backbone interact. energy: -0.913 local terms energy: -256.633357 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -736.030678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.030678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.030678 (E_RNA) where: Base-Base interactions energy: -501.040 where: short stacking energy: -215.458 Base-Backbone interact. energy: -1.002 local terms energy: -233.988573 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -70.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -741.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.043822 (E_RNA) where: Base-Base interactions energy: -505.704 where: short stacking energy: -215.436 Base-Backbone interact. energy: 0.415 local terms energy: -235.754804 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -594.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291377 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -178.422 Base-Backbone interact. energy: -1.177 local terms energy: -195.480705 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -231.246457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246457 (E_RNA) where: Base-Base interactions energy: -91.979 where: short stacking energy: -57.558 Base-Backbone interact. energy: -0.289 local terms energy: -138.978380 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -197.875374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.875374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.875374 (E_RNA) where: Base-Base interactions energy: -67.019 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.246 local terms energy: -130.609710 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -891.952775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.952775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.952775 (E_RNA) where: Base-Base interactions energy: -621.560 where: short stacking energy: -273.491 Base-Backbone interact. energy: 1.005 local terms energy: -271.397756 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -80.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -891.879210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.879210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.879210 (E_RNA) where: Base-Base interactions energy: -620.322 where: short stacking energy: -265.572 Base-Backbone interact. energy: -0.622 local terms energy: -270.935174 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -82.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -841.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.527336 (E_RNA) where: Base-Base interactions energy: -571.946 where: short stacking energy: -253.302 Base-Backbone interact. energy: -1.780 local terms energy: -267.801100 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -794.221591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.221591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.221591 (E_RNA) where: Base-Base interactions energy: -555.089 where: short stacking energy: -233.593 Base-Backbone interact. energy: -0.136 local terms energy: -238.996205 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -810.680708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.680708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.680708 (E_RNA) where: Base-Base interactions energy: -563.903 where: short stacking energy: -227.477 Base-Backbone interact. energy: -2.429 local terms energy: -244.349106 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -75.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -768.273804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.273804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.273804 (E_RNA) where: Base-Base interactions energy: -541.836 where: short stacking energy: -230.703 Base-Backbone interact. energy: -1.638 local terms energy: -224.800034 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -746.128270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.128270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.128270 (E_RNA) where: Base-Base interactions energy: -514.174 where: short stacking energy: -217.611 Base-Backbone interact. energy: -1.259 local terms energy: -230.695496 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -568.079462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079462 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -175.106 Base-Backbone interact. energy: 1.843 local terms energy: -190.557045 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -219.564291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.564291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.564291 (E_RNA) where: Base-Base interactions energy: -91.614 where: short stacking energy: -79.535 Base-Backbone interact. energy: -2.277 local terms energy: -125.673321 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -195.947578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.947578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.947578 (E_RNA) where: Base-Base interactions energy: -61.189 where: short stacking energy: -56.861 Base-Backbone interact. energy: 1.436 local terms energy: -136.194797 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: 8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -896.201282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.201282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.201282 (E_RNA) where: Base-Base interactions energy: -633.178 where: short stacking energy: -275.420 Base-Backbone interact. energy: -0.424 local terms energy: -262.598801 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -867.164418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.164418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.164418 (E_RNA) where: Base-Base interactions energy: -592.749 where: short stacking energy: -255.051 Base-Backbone interact. energy: -0.159 local terms energy: -274.256609 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -835.079951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.079951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.079951 (E_RNA) where: Base-Base interactions energy: -578.775 where: short stacking energy: -252.114 Base-Backbone interact. energy: -1.091 local terms energy: -255.213311 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -794.277002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.277002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.277002 (E_RNA) where: Base-Base interactions energy: -554.827 where: short stacking energy: -244.540 Base-Backbone interact. energy: 0.890 local terms energy: -240.339867 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -782.576433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.576433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.576433 (E_RNA) where: Base-Base interactions energy: -542.119 where: short stacking energy: -215.470 Base-Backbone interact. energy: 1.578 local terms energy: -242.035069 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -762.921396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.921396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.921396 (E_RNA) where: Base-Base interactions energy: -518.633 where: short stacking energy: -223.618 Base-Backbone interact. energy: -3.063 local terms energy: -241.226299 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -763.227396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.227396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.227396 (E_RNA) where: Base-Base interactions energy: -534.052 where: short stacking energy: -228.641 Base-Backbone interact. energy: 1.616 local terms energy: -230.791459 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -563.809449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809449 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.892 local terms energy: -184.644393 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -43.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -210.629323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.629323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629323 (E_RNA) where: Base-Base interactions energy: -79.147 where: short stacking energy: -77.903 Base-Backbone interact. energy: 3.202 local terms energy: -134.683950 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -202.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.086240 (E_RNA) where: Base-Base interactions energy: -62.781 where: short stacking energy: -55.808 Base-Backbone interact. energy: -0.518 local terms energy: -138.786929 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -885.833641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.833641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.833641 (E_RNA) where: Base-Base interactions energy: -631.186 where: short stacking energy: -270.438 Base-Backbone interact. energy: 0.299 local terms energy: -254.946165 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -77.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -875.704554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.704554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.704554 (E_RNA) where: Base-Base interactions energy: -609.341 where: short stacking energy: -270.530 Base-Backbone interact. energy: -0.233 local terms energy: -266.131275 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -844.934076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.934076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.934076 (E_RNA) where: Base-Base interactions energy: -594.386 where: short stacking energy: -252.328 Base-Backbone interact. energy: -1.150 local terms energy: -249.398837 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -796.132293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.132293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.132293 (E_RNA) where: Base-Base interactions energy: -555.021 where: short stacking energy: -224.697 Base-Backbone interact. energy: -0.775 local terms energy: -240.336372 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -69.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -781.857538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.857538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.857538 (E_RNA) where: Base-Base interactions energy: -545.819 where: short stacking energy: -233.714 Base-Backbone interact. energy: 0.478 local terms energy: -236.516871 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -751.104776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.104776 (E_RNA) where: Base-Base interactions energy: -515.503 where: short stacking energy: -217.077 Base-Backbone interact. energy: -1.693 local terms energy: -233.908582 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -735.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.974835 (E_RNA) where: Base-Base interactions energy: -517.655 where: short stacking energy: -228.274 Base-Backbone interact. energy: -0.098 local terms energy: -218.221745 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -577.419450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419450 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.459 local terms energy: -185.554630 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -209.445822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.445822 (E_RNA) where: Base-Base interactions energy: -78.837 where: short stacking energy: -74.504 Base-Backbone interact. energy: 0.351 local terms energy: -130.960206 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -214.135336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.135336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.135336 (E_RNA) where: Base-Base interactions energy: -84.311 where: short stacking energy: -62.866 Base-Backbone interact. energy: 0.147 local terms energy: -129.971928 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: 9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -892.806214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.806214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.806214 (E_RNA) where: Base-Base interactions energy: -621.454 where: short stacking energy: -271.588 Base-Backbone interact. energy: -0.913 local terms energy: -270.439157 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -869.704507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.704507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.704507 (E_RNA) where: Base-Base interactions energy: -610.144 where: short stacking energy: -254.942 Base-Backbone interact. energy: 0.217 local terms energy: -259.777834 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -848.633052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.633052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.633052 (E_RNA) where: Base-Base interactions energy: -587.909 where: short stacking energy: -257.670 Base-Backbone interact. energy: -0.347 local terms energy: -260.377875 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -820.581128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.581128 (E_RNA) where: Base-Base interactions energy: -565.732 where: short stacking energy: -243.938 Base-Backbone interact. energy: -0.221 local terms energy: -254.628489 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -77.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -776.784922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.784922 (E_RNA) where: Base-Base interactions energy: -534.854 where: short stacking energy: -221.291 Base-Backbone interact. energy: 0.032 local terms energy: -241.963044 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -781.366249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.366249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.366249 (E_RNA) where: Base-Base interactions energy: -529.678 where: short stacking energy: -230.259 Base-Backbone interact. energy: 0.406 local terms energy: -252.094138 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -746.012849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.012849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.012849 (E_RNA) where: Base-Base interactions energy: -521.013 where: short stacking energy: -217.967 Base-Backbone interact. energy: -0.729 local terms energy: -224.270174 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -572.566215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566215 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -180.829 Base-Backbone interact. energy: -0.612 local terms energy: -192.156939 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -215.918079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.918079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.918079 (E_RNA) where: Base-Base interactions energy: -83.450 where: short stacking energy: -54.152 Base-Backbone interact. energy: 0.051 local terms energy: -132.518885 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: 13.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -203.533922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.533922 (E_RNA) where: Base-Base interactions energy: -73.212 where: short stacking energy: -56.134 Base-Backbone interact. energy: -1.005 local terms energy: -129.317652 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: 5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -879.630144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.630144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.630144 (E_RNA) where: Base-Base interactions energy: -612.276 where: short stacking energy: -264.349 Base-Backbone interact. energy: 0.548 local terms energy: -267.901804 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -887.213211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.213211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.213211 (E_RNA) where: Base-Base interactions energy: -625.444 where: short stacking energy: -266.828 Base-Backbone interact. energy: -1.736 local terms energy: -260.033873 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -53.812 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -840.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.023920 (E_RNA) where: Base-Base interactions energy: -579.496 where: short stacking energy: -246.965 Base-Backbone interact. energy: -1.946 local terms energy: -258.581875 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -820.413961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.413961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.413961 (E_RNA) where: Base-Base interactions energy: -575.917 where: short stacking energy: -255.746 Base-Backbone interact. energy: -0.915 local terms energy: -243.581129 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -78.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -783.037320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.037320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.037320 (E_RNA) where: Base-Base interactions energy: -561.738 where: short stacking energy: -243.741 Base-Backbone interact. energy: -0.049 local terms energy: -221.250209 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -755.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.539668 (E_RNA) where: Base-Base interactions energy: -529.346 where: short stacking energy: -231.211 Base-Backbone interact. energy: -0.772 local terms energy: -225.421837 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -67.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -728.024402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.024402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.024402 (E_RNA) where: Base-Base interactions energy: -498.200 where: short stacking energy: -194.846 Base-Backbone interact. energy: -0.102 local terms energy: -229.722211 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -592.488495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.488495 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -163.909 Base-Backbone interact. energy: 0.086 local terms energy: -189.968707 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -236.549946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.549946 (E_RNA) where: Base-Base interactions energy: -93.879 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.079 local terms energy: -142.591210 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -199.932639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.932639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.932639 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -63.467 Base-Backbone interact. energy: 0.397 local terms energy: -127.973460 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: 6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -913.055084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.055084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.055084 (E_RNA) where: Base-Base interactions energy: -639.539 where: short stacking energy: -269.749 Base-Backbone interact. energy: -1.546 local terms energy: -271.969181 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -864.789122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.789122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.789122 (E_RNA) where: Base-Base interactions energy: -611.611 where: short stacking energy: -266.267 Base-Backbone interact. energy: -1.005 local terms energy: -252.173056 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -847.088507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.088507 (E_RNA) where: Base-Base interactions energy: -590.114 where: short stacking energy: -247.604 Base-Backbone interact. energy: -1.192 local terms energy: -255.782700 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -816.850687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.850687 (E_RNA) where: Base-Base interactions energy: -559.011 where: short stacking energy: -239.232 Base-Backbone interact. energy: -1.272 local terms energy: -256.567902 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -799.590841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.590841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.590841 (E_RNA) where: Base-Base interactions energy: -548.920 where: short stacking energy: -226.160 Base-Backbone interact. energy: -0.456 local terms energy: -250.215083 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -733.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.987891 (E_RNA) where: Base-Base interactions energy: -506.201 where: short stacking energy: -221.124 Base-Backbone interact. energy: -0.890 local terms energy: -226.896766 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -704.289864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.289864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.289864 (E_RNA) where: Base-Base interactions energy: -495.665 where: short stacking energy: -204.327 Base-Backbone interact. energy: -0.139 local terms energy: -208.485568 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -614.235730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.235730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.235730 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.648 local terms energy: -201.493029 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -230.367215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367215 (E_RNA) where: Base-Base interactions energy: -90.054 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.696 local terms energy: -139.617323 where: bonds (distance) C4'-P energy: -36.217 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -200.818971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.818971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818971 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.448 local terms energy: -125.236921 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -896.835300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.835300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.835300 (E_RNA) where: Base-Base interactions energy: -625.170 where: short stacking energy: -269.093 Base-Backbone interact. energy: -0.161 local terms energy: -271.504421 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -882.449988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.449988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.449988 (E_RNA) where: Base-Base interactions energy: -620.232 where: short stacking energy: -265.299 Base-Backbone interact. energy: -0.701 local terms energy: -261.517238 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -51.411 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -81.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -850.206347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.206347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.206347 (E_RNA) where: Base-Base interactions energy: -598.311 where: short stacking energy: -250.757 Base-Backbone interact. energy: -0.187 local terms energy: -251.708220 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -807.845033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.845033 (E_RNA) where: Base-Base interactions energy: -551.029 where: short stacking energy: -242.334 Base-Backbone interact. energy: -2.650 local terms energy: -254.165377 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -73.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -822.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.594628 (E_RNA) where: Base-Base interactions energy: -577.638 where: short stacking energy: -240.500 Base-Backbone interact. energy: 0.667 local terms energy: -245.623678 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -711.683047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.683047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.683047 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -203.931 Base-Backbone interact. energy: -0.962 local terms energy: -235.215539 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -697.570298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.570298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.570298 (E_RNA) where: Base-Base interactions energy: -491.490 where: short stacking energy: -212.482 Base-Backbone interact. energy: -0.068 local terms energy: -206.012550 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -54.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -610.618003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.618003 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.681 local terms energy: -202.768535 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -224.983434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.983434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.983434 (E_RNA) where: Base-Base interactions energy: -78.768 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.516 local terms energy: -145.699575 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -220.164668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.164668 (E_RNA) where: Base-Base interactions energy: -82.416 where: short stacking energy: -64.839 Base-Backbone interact. energy: -0.505 local terms energy: -137.243257 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -875.703791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.703791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.703791 (E_RNA) where: Base-Base interactions energy: -603.084 where: short stacking energy: -260.386 Base-Backbone interact. energy: -0.392 local terms energy: -272.228698 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -878.734543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.734543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.734543 (E_RNA) where: Base-Base interactions energy: -619.798 where: short stacking energy: -275.069 Base-Backbone interact. energy: -0.033 local terms energy: -258.903242 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -83.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -836.595454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.595454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.595454 (E_RNA) where: Base-Base interactions energy: -592.742 where: short stacking energy: -249.411 Base-Backbone interact. energy: -1.196 local terms energy: -242.657204 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -75.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -827.841368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.841368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.841368 (E_RNA) where: Base-Base interactions energy: -573.668 where: short stacking energy: -244.688 Base-Backbone interact. energy: -0.258 local terms energy: -253.914464 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -792.648088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.648088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.648088 (E_RNA) where: Base-Base interactions energy: -546.864 where: short stacking energy: -249.459 Base-Backbone interact. energy: -1.279 local terms energy: -244.504675 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -699.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.035845 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -213.394 Base-Backbone interact. energy: -1.529 local terms energy: -204.603084 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -68.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -699.813738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.813738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.813738 (E_RNA) where: Base-Base interactions energy: -492.461 where: short stacking energy: -220.479 Base-Backbone interact. energy: 0.083 local terms energy: -207.435827 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -574.908939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908939 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -160.160 Base-Backbone interact. energy: -1.583 local terms energy: -193.797458 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -208.751909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751909 (E_RNA) where: Base-Base interactions energy: -65.230 where: short stacking energy: -47.895 Base-Backbone interact. energy: 0.426 local terms energy: -143.947359 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -213.660079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.660079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.660079 (E_RNA) where: Base-Base interactions energy: -65.866 where: short stacking energy: -65.866 Base-Backbone interact. energy: 0.197 local terms energy: -147.991155 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -894.424541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.424541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.424541 (E_RNA) where: Base-Base interactions energy: -616.571 where: short stacking energy: -256.483 Base-Backbone interact. energy: 0.452 local terms energy: -278.305617 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -876.201617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.201617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.201617 (E_RNA) where: Base-Base interactions energy: -616.036 where: short stacking energy: -263.770 Base-Backbone interact. energy: -1.817 local terms energy: -258.348197 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -80.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -825.486523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.486523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.486523 (E_RNA) where: Base-Base interactions energy: -582.026 where: short stacking energy: -248.904 Base-Backbone interact. energy: -0.466 local terms energy: -242.994380 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -800.237772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.237772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.237772 (E_RNA) where: Base-Base interactions energy: -546.206 where: short stacking energy: -233.771 Base-Backbone interact. energy: -1.276 local terms energy: -252.756000 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -78.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -798.652982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.652982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.652982 (E_RNA) where: Base-Base interactions energy: -538.546 where: short stacking energy: -237.023 Base-Backbone interact. energy: -0.132 local terms energy: -259.974854 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -58.503 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -695.664224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.664224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.664224 (E_RNA) where: Base-Base interactions energy: -460.151 where: short stacking energy: -193.553 Base-Backbone interact. energy: 2.577 local terms energy: -238.090285 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -60.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -651.416335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.416335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.416335 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -182.991 Base-Backbone interact. energy: -0.559 local terms energy: -201.468914 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -600.251847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251847 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -175.193 Base-Backbone interact. energy: -1.172 local terms energy: -214.825011 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -228.124998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.124998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.124998 (E_RNA) where: Base-Base interactions energy: -86.099 where: short stacking energy: -77.830 Base-Backbone interact. energy: -1.062 local terms energy: -140.964552 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -192.270942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.270942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.270942 (E_RNA) where: Base-Base interactions energy: -49.134 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.633 local terms energy: -142.504326 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: 16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -892.319841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.319841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.319841 (E_RNA) where: Base-Base interactions energy: -627.062 where: short stacking energy: -270.982 Base-Backbone interact. energy: 0.449 local terms energy: -265.707819 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -84.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -864.847422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.847422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.847422 (E_RNA) where: Base-Base interactions energy: -614.384 where: short stacking energy: -266.877 Base-Backbone interact. energy: -0.696 local terms energy: -249.767095 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -76.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -809.931153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.931153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.931153 (E_RNA) where: Base-Base interactions energy: -556.584 where: short stacking energy: -244.424 Base-Backbone interact. energy: 0.553 local terms energy: -253.899607 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -826.780670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.780670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.780670 (E_RNA) where: Base-Base interactions energy: -570.110 where: short stacking energy: -232.158 Base-Backbone interact. energy: -2.506 local terms energy: -254.165229 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -74.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -731.232746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.232746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.232746 (E_RNA) where: Base-Base interactions energy: -503.180 where: short stacking energy: -213.732 Base-Backbone interact. energy: -2.116 local terms energy: -225.936345 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -60.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -749.340897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.340897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.340897 (E_RNA) where: Base-Base interactions energy: -525.077 where: short stacking energy: -213.948 Base-Backbone interact. energy: -0.501 local terms energy: -223.763267 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -632.597374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.597374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.597374 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -180.262 Base-Backbone interact. energy: 3.798 local terms energy: -215.085339 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -620.389781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.389781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.389781 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -181.972 Base-Backbone interact. energy: -2.408 local terms energy: -201.862378 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -224.989563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.989563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.989563 (E_RNA) where: Base-Base interactions energy: -83.209 where: short stacking energy: -70.149 Base-Backbone interact. energy: -1.153 local terms energy: -140.627772 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: 2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -204.105164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.105164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.105164 (E_RNA) where: Base-Base interactions energy: -67.540 where: short stacking energy: -63.748 Base-Backbone interact. energy: 0.596 local terms energy: -137.161391 where: bonds (distance) C4'-P energy: -42.317 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -878.825658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.825658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.825658 (E_RNA) where: Base-Base interactions energy: -612.851 where: short stacking energy: -263.075 Base-Backbone interact. energy: -1.970 local terms energy: -264.004886 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -859.950596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.950596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.950596 (E_RNA) where: Base-Base interactions energy: -597.281 where: short stacking energy: -249.847 Base-Backbone interact. energy: 0.379 local terms energy: -263.048483 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -822.907460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.907460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.907460 (E_RNA) where: Base-Base interactions energy: -563.797 where: short stacking energy: -248.007 Base-Backbone interact. energy: -0.915 local terms energy: -258.195405 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -836.655529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.655529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.655529 (E_RNA) where: Base-Base interactions energy: -575.905 where: short stacking energy: -245.610 Base-Backbone interact. energy: -1.335 local terms energy: -259.415354 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -734.985667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.985667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.985667 (E_RNA) where: Base-Base interactions energy: -506.538 where: short stacking energy: -225.866 Base-Backbone interact. energy: -0.003 local terms energy: -228.444936 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -759.497541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.497541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.497541 (E_RNA) where: Base-Base interactions energy: -515.431 where: short stacking energy: -210.435 Base-Backbone interact. energy: -0.380 local terms energy: -243.686490 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -648.069191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.069191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.069191 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -197.088 Base-Backbone interact. energy: -0.739 local terms energy: -208.070337 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -624.160250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.160250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.160250 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -192.897 Base-Backbone interact. energy: -0.316 local terms energy: -203.630716 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -216.960709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.960709 (E_RNA) where: Base-Base interactions energy: -89.948 where: short stacking energy: -58.261 Base-Backbone interact. energy: 2.219 local terms energy: -129.231260 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -205.705443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.705443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.705443 (E_RNA) where: Base-Base interactions energy: -60.918 where: short stacking energy: -58.142 Base-Backbone interact. energy: -1.159 local terms energy: -143.628435 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -881.349580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.349580 (E_RNA) where: Base-Base interactions energy: -616.324 where: short stacking energy: -265.562 Base-Backbone interact. energy: -0.015 local terms energy: -265.010149 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -82.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -876.949718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.949718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.949718 (E_RNA) where: Base-Base interactions energy: -606.281 where: short stacking energy: -264.939 Base-Backbone interact. energy: -1.197 local terms energy: -269.472017 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -847.426155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.426155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.426155 (E_RNA) where: Base-Base interactions energy: -588.177 where: short stacking energy: -243.428 Base-Backbone interact. energy: -0.161 local terms energy: -259.087767 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -805.859483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.859483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.859483 (E_RNA) where: Base-Base interactions energy: -552.927 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.598 local terms energy: -252.334876 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -755.311382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.311382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.311382 (E_RNA) where: Base-Base interactions energy: -540.314 where: short stacking energy: -224.278 Base-Backbone interact. energy: -0.927 local terms energy: -214.071023 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -717.865500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.865500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.865500 (E_RNA) where: Base-Base interactions energy: -498.438 where: short stacking energy: -214.426 Base-Backbone interact. energy: 0.899 local terms energy: -220.327254 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -64.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -658.541824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.541824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.541824 (E_RNA) where: Base-Base interactions energy: -446.222 where: short stacking energy: -185.157 Base-Backbone interact. energy: -1.236 local terms energy: -211.084321 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -629.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.519910 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.480 local terms energy: -222.214315 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -269.491002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.491002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.491002 (E_RNA) where: Base-Base interactions energy: -115.138 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.165 local terms energy: -154.188506 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -207.431241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.431241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.431241 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.524 local terms energy: -137.584996 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -898.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.235286 (E_RNA) where: Base-Base interactions energy: -624.581 where: short stacking energy: -267.713 Base-Backbone interact. energy: -1.290 local terms energy: -272.363475 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -83.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -870.355258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.355258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.355258 (E_RNA) where: Base-Base interactions energy: -599.203 where: short stacking energy: -263.531 Base-Backbone interact. energy: -1.716 local terms energy: -269.435761 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -825.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.608615 (E_RNA) where: Base-Base interactions energy: -571.535 where: short stacking energy: -257.720 Base-Backbone interact. energy: -0.943 local terms energy: -253.130877 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -773.070189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.070189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.070189 (E_RNA) where: Base-Base interactions energy: -534.754 where: short stacking energy: -221.763 Base-Backbone interact. energy: -0.339 local terms energy: -237.977464 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -69.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -768.011221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.011221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.011221 (E_RNA) where: Base-Base interactions energy: -516.334 where: short stacking energy: -219.244 Base-Backbone interact. energy: -0.429 local terms energy: -251.249067 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -706.246962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.246962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.246962 (E_RNA) where: Base-Base interactions energy: -498.276 where: short stacking energy: -217.271 Base-Backbone interact. energy: 2.340 local terms energy: -210.310759 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -629.302956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.302956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.302956 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -196.643 Base-Backbone interact. energy: -1.521 local terms energy: -207.013169 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -608.280708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.280708 (E_RNA) where: Base-Base interactions energy: -423.163 where: short stacking energy: -177.452 Base-Backbone interact. energy: -0.701 local terms energy: -184.416708 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -304.693990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.693990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.693990 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -93.637 Base-Backbone interact. energy: 2.020 local terms energy: -137.165860 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -215.114521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.114521 (E_RNA) where: Base-Base interactions energy: -82.712 where: short stacking energy: -60.345 Base-Backbone interact. energy: 1.560 local terms energy: -133.962791 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: 11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -898.605443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.605443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.605443 (E_RNA) where: Base-Base interactions energy: -627.149 where: short stacking energy: -269.694 Base-Backbone interact. energy: -0.805 local terms energy: -270.652115 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -867.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.696115 (E_RNA) where: Base-Base interactions energy: -608.011 where: short stacking energy: -260.834 Base-Backbone interact. energy: -1.093 local terms energy: -258.591472 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -805.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.127646 (E_RNA) where: Base-Base interactions energy: -549.102 where: short stacking energy: -235.768 Base-Backbone interact. energy: -0.143 local terms energy: -255.882576 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -803.522522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.522522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.522522 (E_RNA) where: Base-Base interactions energy: -571.039 where: short stacking energy: -242.232 Base-Backbone interact. energy: -0.313 local terms energy: -232.170859 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -71.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -745.617802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.617802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.617802 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -213.846 Base-Backbone interact. energy: -1.139 local terms energy: -229.584105 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -755.958222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.958222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.958222 (E_RNA) where: Base-Base interactions energy: -522.957 where: short stacking energy: -213.285 Base-Backbone interact. energy: -0.608 local terms energy: -232.392454 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -644.220818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.220818 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -193.746 Base-Backbone interact. energy: 0.793 local terms energy: -205.042655 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -636.782306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.782306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.782306 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -191.908 Base-Backbone interact. energy: -1.151 local terms energy: -187.642294 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -261.008540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.008540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.008540 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -88.897 Base-Backbone interact. energy: 0.529 local terms energy: -128.794412 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -224.884312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.884312 (E_RNA) where: Base-Base interactions energy: -75.112 where: short stacking energy: -59.376 Base-Backbone interact. energy: -1.019 local terms energy: -148.753601 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -888.784708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.784708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.784708 (E_RNA) where: Base-Base interactions energy: -625.010 where: short stacking energy: -266.561 Base-Backbone interact. energy: -0.688 local terms energy: -263.086648 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -863.474974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474974 (E_RNA) where: Base-Base interactions energy: -597.672 where: short stacking energy: -255.117 Base-Backbone interact. energy: -0.219 local terms energy: -265.583562 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -45.760 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -797.842920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.842920 (E_RNA) where: Base-Base interactions energy: -564.129 where: short stacking energy: -228.340 Base-Backbone interact. energy: -1.940 local terms energy: -231.774041 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -820.935794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.935794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.935794 (E_RNA) where: Base-Base interactions energy: -581.019 where: short stacking energy: -249.061 Base-Backbone interact. energy: -0.077 local terms energy: -239.840038 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -769.529939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.529939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.529939 (E_RNA) where: Base-Base interactions energy: -542.015 where: short stacking energy: -233.235 Base-Backbone interact. energy: -0.508 local terms energy: -227.006485 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -772.404854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.404854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.404854 (E_RNA) where: Base-Base interactions energy: -520.267 where: short stacking energy: -221.581 Base-Backbone interact. energy: -2.560 local terms energy: -249.577525 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -669.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.857027 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.823 local terms energy: -215.503309 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -640.315464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.315464 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -188.120 Base-Backbone interact. energy: -0.191 local terms energy: -222.139718 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -220.446993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.446993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.446993 (E_RNA) where: Base-Base interactions energy: -79.372 where: short stacking energy: -75.940 Base-Backbone interact. energy: 0.084 local terms energy: -141.158879 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -227.629012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.629012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.629012 (E_RNA) where: Base-Base interactions energy: -90.910 where: short stacking energy: -56.884 Base-Backbone interact. energy: -0.462 local terms energy: -136.257387 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -899.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.678627 (E_RNA) where: Base-Base interactions energy: -629.996 where: short stacking energy: -275.848 Base-Backbone interact. energy: -0.301 local terms energy: -269.381424 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -82.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -865.504416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.504416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.504416 (E_RNA) where: Base-Base interactions energy: -606.774 where: short stacking energy: -257.879 Base-Backbone interact. energy: 0.252 local terms energy: -258.981928 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -837.294005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.294005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.294005 (E_RNA) where: Base-Base interactions energy: -591.900 where: short stacking energy: -257.667 Base-Backbone interact. energy: 0.430 local terms energy: -245.823669 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -774.992340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.992340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.992340 (E_RNA) where: Base-Base interactions energy: -521.885 where: short stacking energy: -228.605 Base-Backbone interact. energy: -1.132 local terms energy: -251.975096 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -74.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -777.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.993245 (E_RNA) where: Base-Base interactions energy: -546.032 where: short stacking energy: -237.954 Base-Backbone interact. energy: 0.652 local terms energy: -232.613404 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -763.638488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.638488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.638488 (E_RNA) where: Base-Base interactions energy: -543.422 where: short stacking energy: -227.697 Base-Backbone interact. energy: -0.765 local terms energy: -219.451987 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -65.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -684.409574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.409574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.409574 (E_RNA) where: Base-Base interactions energy: -469.761 where: short stacking energy: -211.065 Base-Backbone interact. energy: -0.705 local terms energy: -213.943231 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -628.715463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.715463 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -179.632 Base-Backbone interact. energy: -0.829 local terms energy: -195.093178 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -220.900014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.900014 (E_RNA) where: Base-Base interactions energy: -82.927 where: short stacking energy: -79.910 Base-Backbone interact. energy: 0.675 local terms energy: -138.648019 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -201.487042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487042 (E_RNA) where: Base-Base interactions energy: -72.471 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.201 local terms energy: -128.814942 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -893.458298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.458298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.458298 (E_RNA) where: Base-Base interactions energy: -622.807 where: short stacking energy: -267.294 Base-Backbone interact. energy: -1.376 local terms energy: -269.275467 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -86.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -871.195107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.195107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.195107 (E_RNA) where: Base-Base interactions energy: -606.934 where: short stacking energy: -261.128 Base-Backbone interact. energy: -1.403 local terms energy: -262.858202 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -827.186608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.186608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.186608 (E_RNA) where: Base-Base interactions energy: -574.323 where: short stacking energy: -245.531 Base-Backbone interact. energy: 0.010 local terms energy: -252.874031 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -770.050383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.050383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.050383 (E_RNA) where: Base-Base interactions energy: -519.880 where: short stacking energy: -229.387 Base-Backbone interact. energy: -4.109 local terms energy: -246.061461 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -784.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.063821 (E_RNA) where: Base-Base interactions energy: -552.038 where: short stacking energy: -224.299 Base-Backbone interact. energy: 0.361 local terms energy: -232.386323 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -772.939460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.939460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.939460 (E_RNA) where: Base-Base interactions energy: -538.617 where: short stacking energy: -230.362 Base-Backbone interact. energy: -1.035 local terms energy: -233.288335 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -725.631295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.631295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.631295 (E_RNA) where: Base-Base interactions energy: -509.863 where: short stacking energy: -226.018 Base-Backbone interact. energy: -0.678 local terms energy: -215.090908 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -661.577983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.577983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.577983 (E_RNA) where: Base-Base interactions energy: -460.489 where: short stacking energy: -194.180 Base-Backbone interact. energy: -0.214 local terms energy: -200.874303 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -232.568554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.568554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.568554 (E_RNA) where: Base-Base interactions energy: -86.110 where: short stacking energy: -72.316 Base-Backbone interact. energy: -1.191 local terms energy: -145.267946 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -200.445042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.445042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.445042 (E_RNA) where: Base-Base interactions energy: -72.833 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.500 local terms energy: -127.111745 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -887.782914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.782914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.782914 (E_RNA) where: Base-Base interactions energy: -630.913 where: short stacking energy: -267.418 Base-Backbone interact. energy: -1.338 local terms energy: -255.532413 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -886.872715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.872715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.872715 (E_RNA) where: Base-Base interactions energy: -614.308 where: short stacking energy: -271.284 Base-Backbone interact. energy: -1.863 local terms energy: -270.701939 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -85.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -841.477753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.477753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.477753 (E_RNA) where: Base-Base interactions energy: -578.892 where: short stacking energy: -250.156 Base-Backbone interact. energy: -1.681 local terms energy: -260.904707 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -772.436065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.436065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.436065 (E_RNA) where: Base-Base interactions energy: -539.462 where: short stacking energy: -220.290 Base-Backbone interact. energy: -1.372 local terms energy: -231.601644 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -805.764358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.764358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.764358 (E_RNA) where: Base-Base interactions energy: -567.295 where: short stacking energy: -239.235 Base-Backbone interact. energy: -0.047 local terms energy: -238.422663 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -747.530032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.530032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.530032 (E_RNA) where: Base-Base interactions energy: -522.455 where: short stacking energy: -225.187 Base-Backbone interact. energy: -0.900 local terms energy: -224.175166 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -712.353753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.353753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.353753 (E_RNA) where: Base-Base interactions energy: -484.600 where: short stacking energy: -215.372 Base-Backbone interact. energy: -0.075 local terms energy: -227.678617 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -63.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -689.398916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.398916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.398916 (E_RNA) where: Base-Base interactions energy: -470.973 where: short stacking energy: -202.579 Base-Backbone interact. energy: 0.069 local terms energy: -218.495344 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -60.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -251.863349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.863349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.863349 (E_RNA) where: Base-Base interactions energy: -100.221 where: short stacking energy: -86.146 Base-Backbone interact. energy: 0.405 local terms energy: -152.047966 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -201.926284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.926284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.926284 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -62.164 Base-Backbone interact. energy: -0.172 local terms energy: -131.303750 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -886.617097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.617097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.617097 (E_RNA) where: Base-Base interactions energy: -629.069 where: short stacking energy: -271.010 Base-Backbone interact. energy: -1.640 local terms energy: -255.907561 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -40.731 tors. eta vs tors. theta energy: -77.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -892.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.157759 (E_RNA) where: Base-Base interactions energy: -624.524 where: short stacking energy: -264.479 Base-Backbone interact. energy: -1.280 local terms energy: -266.353833 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -80.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -847.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.577848 (E_RNA) where: Base-Base interactions energy: -589.364 where: short stacking energy: -259.671 Base-Backbone interact. energy: 0.115 local terms energy: -258.328261 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -77.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -819.658385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.658385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.658385 (E_RNA) where: Base-Base interactions energy: -562.004 where: short stacking energy: -232.241 Base-Backbone interact. energy: -1.146 local terms energy: -256.508445 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -781.297426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.297426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.297426 (E_RNA) where: Base-Base interactions energy: -558.682 where: short stacking energy: -242.219 Base-Backbone interact. energy: -0.055 local terms energy: -222.560770 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -768.635262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.635262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.635262 (E_RNA) where: Base-Base interactions energy: -537.392 where: short stacking energy: -228.207 Base-Backbone interact. energy: -0.835 local terms energy: -230.408559 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -78.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -684.498471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.498471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.498471 (E_RNA) where: Base-Base interactions energy: -467.470 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.767 local terms energy: -216.262405 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -671.791229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.791229 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -195.692 Base-Backbone interact. energy: -0.202 local terms energy: -210.101502 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -214.243855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.243855 (E_RNA) where: Base-Base interactions energy: -82.353 where: short stacking energy: -54.566 Base-Backbone interact. energy: -0.626 local terms energy: -131.265172 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -204.162685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.162685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.162685 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -69.295 Base-Backbone interact. energy: 0.082 local terms energy: -130.102172 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -863.537077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.537077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.537077 (E_RNA) where: Base-Base interactions energy: -599.942 where: short stacking energy: -255.885 Base-Backbone interact. energy: -1.157 local terms energy: -262.438249 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -873.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.534128 (E_RNA) where: Base-Base interactions energy: -609.285 where: short stacking energy: -266.474 Base-Backbone interact. energy: -1.411 local terms energy: -262.838019 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -825.911604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.911604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.911604 (E_RNA) where: Base-Base interactions energy: -591.973 where: short stacking energy: -253.230 Base-Backbone interact. energy: -0.029 local terms energy: -233.909930 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -844.225907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.225907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.225907 (E_RNA) where: Base-Base interactions energy: -582.728 where: short stacking energy: -260.908 Base-Backbone interact. energy: 0.388 local terms energy: -261.885487 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -769.032064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.032064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.032064 (E_RNA) where: Base-Base interactions energy: -520.220 where: short stacking energy: -229.000 Base-Backbone interact. energy: -0.704 local terms energy: -248.108527 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -74.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -754.881130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.881130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.881130 (E_RNA) where: Base-Base interactions energy: -524.997 where: short stacking energy: -232.043 Base-Backbone interact. energy: -0.661 local terms energy: -229.223013 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -683.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.901687 (E_RNA) where: Base-Base interactions energy: -483.568 where: short stacking energy: -203.028 Base-Backbone interact. energy: -1.344 local terms energy: -198.990233 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -636.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.519716 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -204.405 Base-Backbone interact. energy: -1.010 local terms energy: -183.981439 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -242.069725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.069725 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -87.496 Base-Backbone interact. energy: -1.331 local terms energy: -152.179544 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -179.155138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.155138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.155138 (E_RNA) where: Base-Base interactions energy: -53.827 where: short stacking energy: -40.145 Base-Backbone interact. energy: 0.574 local terms energy: -125.902201 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: 8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -873.691374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.691374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.691374 (E_RNA) where: Base-Base interactions energy: -614.354 where: short stacking energy: -260.640 Base-Backbone interact. energy: 0.309 local terms energy: -259.646736 where: bonds (distance) C4'-P energy: -41.159 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -78.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -870.774125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.774125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.774125 (E_RNA) where: Base-Base interactions energy: -607.900 where: short stacking energy: -263.301 Base-Backbone interact. energy: -0.204 local terms energy: -262.670497 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -50.491 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -85.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -831.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.941414 (E_RNA) where: Base-Base interactions energy: -581.964 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.610 local terms energy: -249.366709 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -52.607 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -822.701262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.701262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.701262 (E_RNA) where: Base-Base interactions energy: -573.645 where: short stacking energy: -241.526 Base-Backbone interact. energy: -2.458 local terms energy: -246.598639 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -80.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -751.761739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.761739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.761739 (E_RNA) where: Base-Base interactions energy: -512.109 where: short stacking energy: -204.590 Base-Backbone interact. energy: -1.368 local terms energy: -238.284388 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -67.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -740.759310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.759310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.759310 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -210.706 Base-Backbone interact. energy: -0.781 local terms energy: -221.643870 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -672.527222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.527222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.527222 (E_RNA) where: Base-Base interactions energy: -461.966 where: short stacking energy: -202.714 Base-Backbone interact. energy: 3.172 local terms energy: -213.732657 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -568.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952930 (E_RNA) where: Base-Base interactions energy: -385.387 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.174 local terms energy: -183.392284 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.712 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -218.657701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.657701 (E_RNA) where: Base-Base interactions energy: -77.998 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.215 local terms energy: -140.444917 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -215.337517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.337517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.337517 (E_RNA) where: Base-Base interactions energy: -70.567 where: short stacking energy: -66.467 Base-Backbone interact. energy: 0.483 local terms energy: -145.252717 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -37.995 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -879.473756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.473756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.473756 (E_RNA) where: Base-Base interactions energy: -607.383 where: short stacking energy: -268.117 Base-Backbone interact. energy: -2.008 local terms energy: -270.082990 where: bonds (distance) C4'-P energy: -46.197 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -80.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -874.965601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.965601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.965601 (E_RNA) where: Base-Base interactions energy: -615.981 where: short stacking energy: -267.959 Base-Backbone interact. energy: -0.680 local terms energy: -258.304476 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -845.260462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.260462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.260462 (E_RNA) where: Base-Base interactions energy: -583.622 where: short stacking energy: -246.670 Base-Backbone interact. energy: 0.183 local terms energy: -261.821069 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -80.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -792.536988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.536988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.536988 (E_RNA) where: Base-Base interactions energy: -556.916 where: short stacking energy: -233.723 Base-Backbone interact. energy: -1.503 local terms energy: -234.118298 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -754.947244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.947244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.947244 (E_RNA) where: Base-Base interactions energy: -527.453 where: short stacking energy: -214.903 Base-Backbone interact. energy: -1.649 local terms energy: -225.844567 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -61.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -753.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.435067 (E_RNA) where: Base-Base interactions energy: -519.010 where: short stacking energy: -215.467 Base-Backbone interact. energy: -0.554 local terms energy: -233.871125 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -697.777674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.777674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.777674 (E_RNA) where: Base-Base interactions energy: -476.546 where: short stacking energy: -204.207 Base-Backbone interact. energy: -1.786 local terms energy: -219.445812 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -530.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502996 (E_RNA) where: Base-Base interactions energy: -335.092 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.214 local terms energy: -195.197397 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -243.696730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.696730 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -73.316 Base-Backbone interact. energy: -1.050 local terms energy: -162.209934 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -11.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -184.361239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.361239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.361239 (E_RNA) where: Base-Base interactions energy: -64.673 where: short stacking energy: -53.356 Base-Backbone interact. energy: -1.227 local terms energy: -118.461634 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: 12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -891.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.871137 (E_RNA) where: Base-Base interactions energy: -612.137 where: short stacking energy: -262.147 Base-Backbone interact. energy: -0.647 local terms energy: -279.086540 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -887.012361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.012361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.012361 (E_RNA) where: Base-Base interactions energy: -611.446 where: short stacking energy: -273.651 Base-Backbone interact. energy: -0.855 local terms energy: -274.710978 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -82.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -859.509889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.509889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.509889 (E_RNA) where: Base-Base interactions energy: -585.996 where: short stacking energy: -251.135 Base-Backbone interact. energy: -0.429 local terms energy: -273.085223 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -78.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -815.864053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.864053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.864053 (E_RNA) where: Base-Base interactions energy: -564.907 where: short stacking energy: -237.033 Base-Backbone interact. energy: -0.938 local terms energy: -250.018491 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -752.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.358454 (E_RNA) where: Base-Base interactions energy: -518.054 where: short stacking energy: -214.871 Base-Backbone interact. energy: 0.692 local terms energy: -234.996638 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -765.098526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.098526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.098526 (E_RNA) where: Base-Base interactions energy: -533.494 where: short stacking energy: -227.852 Base-Backbone interact. energy: -0.087 local terms energy: -231.517254 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -683.715183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.715183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.715183 (E_RNA) where: Base-Base interactions energy: -457.669 where: short stacking energy: -190.880 Base-Backbone interact. energy: -1.125 local terms energy: -224.920812 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -54.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -526.325458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.325458 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -164.160 Base-Backbone interact. energy: -1.270 local terms energy: -179.696881 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -227.803615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803615 (E_RNA) where: Base-Base interactions energy: -92.208 where: short stacking energy: -47.285 Base-Backbone interact. energy: 1.133 local terms energy: -136.729435 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -208.585414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585414 (E_RNA) where: Base-Base interactions energy: -78.022 where: short stacking energy: -62.355 Base-Backbone interact. energy: -1.576 local terms energy: -128.987216 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -888.309711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.309711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.309711 (E_RNA) where: Base-Base interactions energy: -613.452 where: short stacking energy: -264.348 Base-Backbone interact. energy: -0.385 local terms energy: -274.472858 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -79.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -882.022796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.022796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.022796 (E_RNA) where: Base-Base interactions energy: -624.354 where: short stacking energy: -263.586 Base-Backbone interact. energy: -0.601 local terms energy: -257.067286 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -79.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -833.015874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.015874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.015874 (E_RNA) where: Base-Base interactions energy: -578.665 where: short stacking energy: -230.248 Base-Backbone interact. energy: -0.747 local terms energy: -253.604062 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -820.579315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.579315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.579315 (E_RNA) where: Base-Base interactions energy: -564.742 where: short stacking energy: -242.041 Base-Backbone interact. energy: -0.980 local terms energy: -254.856978 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -782.262318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.262318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.262318 (E_RNA) where: Base-Base interactions energy: -528.785 where: short stacking energy: -209.121 Base-Backbone interact. energy: -0.196 local terms energy: -253.281480 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -54.007 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -68.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -758.479806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.479806 (E_RNA) where: Base-Base interactions energy: -533.914 where: short stacking energy: -215.239 Base-Backbone interact. energy: 0.806 local terms energy: -225.372045 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -698.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.621025 (E_RNA) where: Base-Base interactions energy: -480.415 where: short stacking energy: -211.536 Base-Backbone interact. energy: -1.344 local terms energy: -216.861568 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -552.944802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944802 (E_RNA) where: Base-Base interactions energy: -352.934 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.540 local terms energy: -199.470717 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -228.116275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.116275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116275 (E_RNA) where: Base-Base interactions energy: -71.727 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.487 local terms energy: -155.902498 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -199.945625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.945625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.945625 (E_RNA) where: Base-Base interactions energy: -80.856 where: short stacking energy: -51.743 Base-Backbone interact. energy: 0.097 local terms energy: -119.186829 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: 7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -886.684763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.684763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.684763 (E_RNA) where: Base-Base interactions energy: -630.884 where: short stacking energy: -267.141 Base-Backbone interact. energy: -1.518 local terms energy: -254.282124 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -885.929381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.929381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.929381 (E_RNA) where: Base-Base interactions energy: -623.042 where: short stacking energy: -261.220 Base-Backbone interact. energy: -0.459 local terms energy: -262.428971 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -855.377922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.377922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.377922 (E_RNA) where: Base-Base interactions energy: -600.365 where: short stacking energy: -262.968 Base-Backbone interact. energy: -1.609 local terms energy: -253.403593 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -78.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -806.926660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.926660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.926660 (E_RNA) where: Base-Base interactions energy: -561.600 where: short stacking energy: -242.397 Base-Backbone interact. energy: -1.210 local terms energy: -244.116103 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -775.536829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.536829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.536829 (E_RNA) where: Base-Base interactions energy: -549.606 where: short stacking energy: -224.368 Base-Backbone interact. energy: -0.605 local terms energy: -225.325603 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -752.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.916477 (E_RNA) where: Base-Base interactions energy: -525.645 where: short stacking energy: -206.986 Base-Backbone interact. energy: -0.809 local terms energy: -226.462360 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -694.297300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.297300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.297300 (E_RNA) where: Base-Base interactions energy: -464.462 where: short stacking energy: -193.229 Base-Backbone interact. energy: -0.799 local terms energy: -229.035729 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -576.185443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185443 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -165.944 Base-Backbone interact. energy: -1.515 local terms energy: -193.213374 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -40.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -210.900151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900151 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.702 local terms energy: -146.507509 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -198.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.223945 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -45.391 Base-Backbone interact. energy: -0.014 local terms energy: -137.091667 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: 4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -881.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.575487 (E_RNA) where: Base-Base interactions energy: -620.637 where: short stacking energy: -262.883 Base-Backbone interact. energy: -1.774 local terms energy: -259.165020 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -876.809841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.809841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.809841 (E_RNA) where: Base-Base interactions energy: -626.132 where: short stacking energy: -266.938 Base-Backbone interact. energy: -0.657 local terms energy: -250.020712 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -846.258896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.258896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.258896 (E_RNA) where: Base-Base interactions energy: -589.476 where: short stacking energy: -248.555 Base-Backbone interact. energy: -0.887 local terms energy: -255.896245 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -80.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -811.732751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.732751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.732751 (E_RNA) where: Base-Base interactions energy: -547.503 where: short stacking energy: -232.678 Base-Backbone interact. energy: -0.288 local terms energy: -263.941717 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -787.006213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.006213 (E_RNA) where: Base-Base interactions energy: -555.441 where: short stacking energy: -225.886 Base-Backbone interact. energy: 0.071 local terms energy: -231.636034 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -71.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -721.038436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.038436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.038436 (E_RNA) where: Base-Base interactions energy: -499.295 where: short stacking energy: -207.974 Base-Backbone interact. energy: -0.939 local terms energy: -220.803766 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -693.199405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.199405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.199405 (E_RNA) where: Base-Base interactions energy: -476.750 where: short stacking energy: -196.955 Base-Backbone interact. energy: 0.905 local terms energy: -217.354110 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -59.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -579.607096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.607096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607096 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -164.266 Base-Backbone interact. energy: 0.682 local terms energy: -192.331547 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -205.090383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.090383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.090383 (E_RNA) where: Base-Base interactions energy: -72.760 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.356 local terms energy: -131.974449 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: 0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.188107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.188107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.188107 (E_RNA) where: Base-Base interactions energy: -63.841 where: short stacking energy: -49.109 Base-Backbone interact. energy: 3.921 local terms energy: -129.268061 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: 8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -900.732998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.732998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.732998 (E_RNA) where: Base-Base interactions energy: -632.995 where: short stacking energy: -266.268 Base-Backbone interact. energy: -0.257 local terms energy: -267.481091 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -82.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -874.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.734706 (E_RNA) where: Base-Base interactions energy: -607.371 where: short stacking energy: -255.234 Base-Backbone interact. energy: 0.071 local terms energy: -267.435506 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -80.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -840.675246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.675246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.675246 (E_RNA) where: Base-Base interactions energy: -592.327 where: short stacking energy: -254.840 Base-Backbone interact. energy: -1.833 local terms energy: -246.515482 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -80.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -804.925205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.925205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.925205 (E_RNA) where: Base-Base interactions energy: -562.968 where: short stacking energy: -239.235 Base-Backbone interact. energy: -0.983 local terms energy: -240.974184 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -74.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -795.459269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.459269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.459269 (E_RNA) where: Base-Base interactions energy: -567.997 where: short stacking energy: -235.679 Base-Backbone interact. energy: -1.008 local terms energy: -226.454549 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -710.250655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.250655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.250655 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -208.053 Base-Backbone interact. energy: -0.848 local terms energy: -234.019193 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -714.468335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.468335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.468335 (E_RNA) where: Base-Base interactions energy: -483.469 where: short stacking energy: -189.239 Base-Backbone interact. energy: -0.922 local terms energy: -230.077007 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -600.532275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532275 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -178.195 Base-Backbone interact. energy: 1.078 local terms energy: -206.910448 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -204.118096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.118096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.118096 (E_RNA) where: Base-Base interactions energy: -74.591 where: short stacking energy: -68.671 Base-Backbone interact. energy: 1.314 local terms energy: -130.840580 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -206.002403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.002403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.002403 (E_RNA) where: Base-Base interactions energy: -69.171 where: short stacking energy: -46.298 Base-Backbone interact. energy: 1.525 local terms energy: -138.356181 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: 9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -887.478616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.478616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.478616 (E_RNA) where: Base-Base interactions energy: -616.880 where: short stacking energy: -265.947 Base-Backbone interact. energy: -0.070 local terms energy: -270.528682 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -56.838 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -866.565336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.565336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.565336 (E_RNA) where: Base-Base interactions energy: -608.729 where: short stacking energy: -254.586 Base-Backbone interact. energy: -0.478 local terms energy: -257.358295 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -78.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -839.854823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.854823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.854823 (E_RNA) where: Base-Base interactions energy: -576.238 where: short stacking energy: -254.932 Base-Backbone interact. energy: -0.071 local terms energy: -263.545874 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -790.435324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.435324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.435324 (E_RNA) where: Base-Base interactions energy: -533.520 where: short stacking energy: -227.868 Base-Backbone interact. energy: -2.901 local terms energy: -254.015200 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -778.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.422981 (E_RNA) where: Base-Base interactions energy: -545.025 where: short stacking energy: -236.342 Base-Backbone interact. energy: -0.118 local terms energy: -233.279924 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -705.522874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522874 (E_RNA) where: Base-Base interactions energy: -472.051 where: short stacking energy: -218.661 Base-Backbone interact. energy: -0.390 local terms energy: -233.081927 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -693.440970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.440970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.440970 (E_RNA) where: Base-Base interactions energy: -472.035 where: short stacking energy: -189.810 Base-Backbone interact. energy: -0.491 local terms energy: -220.914627 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -582.061939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.061939 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.295 local terms energy: -200.174533 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -224.666552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666552 (E_RNA) where: Base-Base interactions energy: -80.870 where: short stacking energy: -70.846 Base-Backbone interact. energy: -1.700 local terms energy: -142.096136 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -222.942396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.942396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.942396 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -71.645 Base-Backbone interact. energy: -0.466 local terms energy: -147.002548 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -905.238403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.238403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.238403 (E_RNA) where: Base-Base interactions energy: -622.355 where: short stacking energy: -272.910 Base-Backbone interact. energy: 0.053 local terms energy: -282.936273 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -82.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -852.126172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.126172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.126172 (E_RNA) where: Base-Base interactions energy: -602.480 where: short stacking energy: -261.807 Base-Backbone interact. energy: -0.525 local terms energy: -249.121513 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -859.058406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.058406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.058406 (E_RNA) where: Base-Base interactions energy: -600.325 where: short stacking energy: -253.179 Base-Backbone interact. energy: -0.825 local terms energy: -257.908372 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -805.386711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.386711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.386711 (E_RNA) where: Base-Base interactions energy: -554.697 where: short stacking energy: -258.708 Base-Backbone interact. energy: -0.342 local terms energy: -250.347647 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -775.925362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.925362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.925362 (E_RNA) where: Base-Base interactions energy: -539.810 where: short stacking energy: -237.471 Base-Backbone interact. energy: -1.942 local terms energy: -234.173672 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -71.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -678.796055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.796055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.796055 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -185.440 Base-Backbone interact. energy: -2.310 local terms energy: -231.083664 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -667.944344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.944344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.944344 (E_RNA) where: Base-Base interactions energy: -461.492 where: short stacking energy: -198.418 Base-Backbone interact. energy: 0.426 local terms energy: -206.878631 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -62.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -609.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469895 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -184.535 Base-Backbone interact. energy: 0.089 local terms energy: -194.192559 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -214.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.914595 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -56.045 Base-Backbone interact. energy: -1.250 local terms energy: -146.823088 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: 8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -202.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.884869 (E_RNA) where: Base-Base interactions energy: -77.260 where: short stacking energy: -45.831 Base-Backbone interact. energy: 1.275 local terms energy: -126.900111 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: 3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -896.152464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.152464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.152464 (E_RNA) where: Base-Base interactions energy: -625.405 where: short stacking energy: -270.712 Base-Backbone interact. energy: -1.677 local terms energy: -269.070509 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -86.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -867.832691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.832691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.832691 (E_RNA) where: Base-Base interactions energy: -606.280 where: short stacking energy: -257.106 Base-Backbone interact. energy: -1.629 local terms energy: -259.923081 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -833.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.734046 (E_RNA) where: Base-Base interactions energy: -572.161 where: short stacking energy: -246.181 Base-Backbone interact. energy: -1.563 local terms energy: -260.010456 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -83.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -819.134026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.134026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.134026 (E_RNA) where: Base-Base interactions energy: -560.427 where: short stacking energy: -241.797 Base-Backbone interact. energy: -0.906 local terms energy: -257.801423 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -54.615 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -774.675876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.675876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.675876 (E_RNA) where: Base-Base interactions energy: -535.542 where: short stacking energy: -233.478 Base-Backbone interact. energy: -0.372 local terms energy: -238.762528 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -737.433671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.433671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.433671 (E_RNA) where: Base-Base interactions energy: -513.246 where: short stacking energy: -221.218 Base-Backbone interact. energy: 1.091 local terms energy: -225.278479 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -69.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -625.070062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.070062 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -184.024 Base-Backbone interact. energy: -1.232 local terms energy: -205.528126 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -645.558965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.558965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.558965 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -183.017 Base-Backbone interact. energy: 2.201 local terms energy: -222.796397 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -234.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.546379 (E_RNA) where: Base-Base interactions energy: -91.482 where: short stacking energy: -59.749 Base-Backbone interact. energy: -2.390 local terms energy: -140.673663 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -206.518908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.518908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.518908 (E_RNA) where: Base-Base interactions energy: -87.071 where: short stacking energy: -76.141 Base-Backbone interact. energy: 4.444 local terms energy: -123.891648 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -902.417800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.417800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.417800 (E_RNA) where: Base-Base interactions energy: -624.105 where: short stacking energy: -262.433 Base-Backbone interact. energy: -1.326 local terms energy: -276.987215 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -855.223643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.223643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.223643 (E_RNA) where: Base-Base interactions energy: -604.558 where: short stacking energy: -247.415 Base-Backbone interact. energy: -0.169 local terms energy: -250.496649 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -826.183484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.183484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.183484 (E_RNA) where: Base-Base interactions energy: -557.842 where: short stacking energy: -246.463 Base-Backbone interact. energy: -0.943 local terms energy: -267.397853 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -812.154889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.154889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.154889 (E_RNA) where: Base-Base interactions energy: -563.815 where: short stacking energy: -239.243 Base-Backbone interact. energy: 2.063 local terms energy: -250.402402 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -801.318336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.318336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.318336 (E_RNA) where: Base-Base interactions energy: -563.979 where: short stacking energy: -244.625 Base-Backbone interact. energy: -0.423 local terms energy: -236.916567 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -740.789787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.789787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.789787 (E_RNA) where: Base-Base interactions energy: -505.596 where: short stacking energy: -210.607 Base-Backbone interact. energy: -1.054 local terms energy: -234.139815 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -591.086109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.086109 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -183.675 Base-Backbone interact. energy: -0.729 local terms energy: -202.396329 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -609.477891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477891 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -178.432 Base-Backbone interact. energy: -0.187 local terms energy: -204.684852 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -251.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.750039 (E_RNA) where: Base-Base interactions energy: -102.930 where: short stacking energy: -69.047 Base-Backbone interact. energy: -1.085 local terms energy: -147.734802 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -205.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.688036 (E_RNA) where: Base-Base interactions energy: -67.493 where: short stacking energy: -61.120 Base-Backbone interact. energy: -0.701 local terms energy: -137.494576 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: 0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -909.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.539578 (E_RNA) where: Base-Base interactions energy: -637.954 where: short stacking energy: -272.440 Base-Backbone interact. energy: -0.630 local terms energy: -270.955837 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -855.243472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.243472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.243472 (E_RNA) where: Base-Base interactions energy: -591.270 where: short stacking energy: -250.428 Base-Backbone interact. energy: -0.187 local terms energy: -263.786518 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -835.037095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.037095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.037095 (E_RNA) where: Base-Base interactions energy: -585.203 where: short stacking energy: -244.299 Base-Backbone interact. energy: -1.267 local terms energy: -248.567390 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -798.604795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.604795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.604795 (E_RNA) where: Base-Base interactions energy: -553.412 where: short stacking energy: -247.895 Base-Backbone interact. energy: -2.628 local terms energy: -242.564697 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -768.102855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.102855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.102855 (E_RNA) where: Base-Base interactions energy: -529.642 where: short stacking energy: -216.874 Base-Backbone interact. energy: -0.396 local terms energy: -238.064976 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -748.756296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.756296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.756296 (E_RNA) where: Base-Base interactions energy: -508.995 where: short stacking energy: -212.496 Base-Backbone interact. energy: -1.267 local terms energy: -238.494357 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -576.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509564 (E_RNA) where: Base-Base interactions energy: -387.701 where: short stacking energy: -167.587 Base-Backbone interact. energy: 0.477 local terms energy: -189.285625 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -572.399383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.399383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.399383 (E_RNA) where: Base-Base interactions energy: -372.734 where: short stacking energy: -169.711 Base-Backbone interact. energy: -1.016 local terms energy: -198.649665 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -239.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.309912 (E_RNA) where: Base-Base interactions energy: -102.081 where: short stacking energy: -71.684 Base-Backbone interact. energy: 0.528 local terms energy: -137.756882 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -191.603904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.603904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.603904 (E_RNA) where: Base-Base interactions energy: -60.958 where: short stacking energy: -45.902 Base-Backbone interact. energy: -1.410 local terms energy: -129.236808 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: 8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -900.113607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.113607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.113607 (E_RNA) where: Base-Base interactions energy: -632.713 where: short stacking energy: -272.582 Base-Backbone interact. energy: -2.329 local terms energy: -265.071360 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -83.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -853.748592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.748592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.748592 (E_RNA) where: Base-Base interactions energy: -601.944 where: short stacking energy: -258.876 Base-Backbone interact. energy: -0.110 local terms energy: -251.694511 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -831.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.403368 (E_RNA) where: Base-Base interactions energy: -574.931 where: short stacking energy: -253.872 Base-Backbone interact. energy: 0.265 local terms energy: -256.737075 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -806.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.303033 (E_RNA) where: Base-Base interactions energy: -560.762 where: short stacking energy: -251.419 Base-Backbone interact. energy: 1.678 local terms energy: -247.218310 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -78.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -785.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.080653 (E_RNA) where: Base-Base interactions energy: -565.678 where: short stacking energy: -221.215 Base-Backbone interact. energy: -1.409 local terms energy: -217.993256 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -740.548611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.548611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.548611 (E_RNA) where: Base-Base interactions energy: -521.765 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.557 local terms energy: -218.227461 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -574.651298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.651298 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.717 local terms energy: -202.948112 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -575.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217678 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.990 local terms energy: -185.795820 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -236.571450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.571450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.571450 (E_RNA) where: Base-Base interactions energy: -100.728 where: short stacking energy: -74.051 Base-Backbone interact. energy: -0.023 local terms energy: -135.819837 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -222.165627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.165627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.165627 (E_RNA) where: Base-Base interactions energy: -76.741 where: short stacking energy: -64.410 Base-Backbone interact. energy: 0.139 local terms energy: -145.563578 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -891.524832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.524832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.524832 (E_RNA) where: Base-Base interactions energy: -618.416 where: short stacking energy: -264.264 Base-Backbone interact. energy: -2.006 local terms energy: -271.102631 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -872.381221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.381221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.381221 (E_RNA) where: Base-Base interactions energy: -605.442 where: short stacking energy: -258.678 Base-Backbone interact. energy: -0.661 local terms energy: -266.277555 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -840.552665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.552665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.552665 (E_RNA) where: Base-Base interactions energy: -585.526 where: short stacking energy: -262.781 Base-Backbone interact. energy: -2.094 local terms energy: -252.932629 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -822.054949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.054949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.054949 (E_RNA) where: Base-Base interactions energy: -579.200 where: short stacking energy: -244.725 Base-Backbone interact. energy: 0.087 local terms energy: -242.941605 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -74.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -763.924214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.924214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.924214 (E_RNA) where: Base-Base interactions energy: -538.972 where: short stacking energy: -235.118 Base-Backbone interact. energy: -0.201 local terms energy: -224.751343 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -759.095902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.095902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.095902 (E_RNA) where: Base-Base interactions energy: -516.230 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.560 local terms energy: -242.306336 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -617.665842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.665842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665842 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -185.794 Base-Backbone interact. energy: -0.556 local terms energy: -209.872540 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -570.546407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546407 (E_RNA) where: Base-Base interactions energy: -367.306 where: short stacking energy: -156.555 Base-Backbone interact. energy: -1.060 local terms energy: -202.180446 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -216.867971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.867971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867971 (E_RNA) where: Base-Base interactions energy: -85.847 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.616 local terms energy: -130.404989 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -194.858661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.858661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858661 (E_RNA) where: Base-Base interactions energy: -72.957 where: short stacking energy: -69.341 Base-Backbone interact. energy: 1.078 local terms energy: -122.979730 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: 3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -899.956554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.956554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.956554 (E_RNA) where: Base-Base interactions energy: -627.562 where: short stacking energy: -272.659 Base-Backbone interact. energy: -0.109 local terms energy: -272.285039 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -864.687879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.687879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.687879 (E_RNA) where: Base-Base interactions energy: -600.795 where: short stacking energy: -257.893 Base-Backbone interact. energy: -0.711 local terms energy: -263.181894 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -830.747825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.747825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.747825 (E_RNA) where: Base-Base interactions energy: -574.509 where: short stacking energy: -253.058 Base-Backbone interact. energy: -1.389 local terms energy: -254.849850 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -81.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -801.874868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.874868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.874868 (E_RNA) where: Base-Base interactions energy: -552.252 where: short stacking energy: -240.786 Base-Backbone interact. energy: 0.453 local terms energy: -250.076058 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -759.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.958049 (E_RNA) where: Base-Base interactions energy: -534.313 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.577 local terms energy: -225.068342 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -771.181434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.181434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.181434 (E_RNA) where: Base-Base interactions energy: -526.922 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.602 local terms energy: -243.657821 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -639.942701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.942701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.942701 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -184.539 Base-Backbone interact. energy: 0.623 local terms energy: -204.623575 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -564.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089005 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -169.187 Base-Backbone interact. energy: -1.316 local terms energy: -178.770480 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -211.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.560591 (E_RNA) where: Base-Base interactions energy: -77.697 where: short stacking energy: -58.497 Base-Backbone interact. energy: -0.997 local terms energy: -132.866743 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: 6.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -199.307686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.307686 (E_RNA) where: Base-Base interactions energy: -57.723 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.186 local terms energy: -141.398381 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: 5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -889.698100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.698100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.698100 (E_RNA) where: Base-Base interactions energy: -609.491 where: short stacking energy: -259.318 Base-Backbone interact. energy: -1.005 local terms energy: -279.202701 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -81.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -855.421368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.421368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.421368 (E_RNA) where: Base-Base interactions energy: -609.585 where: short stacking energy: -260.875 Base-Backbone interact. energy: -1.930 local terms energy: -243.906402 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -77.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -822.380132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.380132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.380132 (E_RNA) where: Base-Base interactions energy: -555.046 where: short stacking energy: -231.643 Base-Backbone interact. energy: -1.195 local terms energy: -266.138442 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -831.700123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.700123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.700123 (E_RNA) where: Base-Base interactions energy: -585.090 where: short stacking energy: -248.941 Base-Backbone interact. energy: -1.558 local terms energy: -245.051825 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -766.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.356510 (E_RNA) where: Base-Base interactions energy: -528.638 where: short stacking energy: -220.099 Base-Backbone interact. energy: 0.401 local terms energy: -238.118679 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -70.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -761.290398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.290398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.290398 (E_RNA) where: Base-Base interactions energy: -541.793 where: short stacking energy: -223.026 Base-Backbone interact. energy: -3.483 local terms energy: -216.014787 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -637.708229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.708229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.708229 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -181.316 Base-Backbone interact. energy: -2.032 local terms energy: -204.852181 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -565.241426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241426 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -178.558 Base-Backbone interact. energy: -0.326 local terms energy: -172.352366 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -218.907165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907165 (E_RNA) where: Base-Base interactions energy: -73.683 where: short stacking energy: -71.251 Base-Backbone interact. energy: 1.555 local terms energy: -146.779252 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -189.768942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.768942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.768942 (E_RNA) where: Base-Base interactions energy: -69.389 where: short stacking energy: -60.595 Base-Backbone interact. energy: -0.619 local terms energy: -119.760785 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: 5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -893.615996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.615996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.615996 (E_RNA) where: Base-Base interactions energy: -617.060 where: short stacking energy: -257.087 Base-Backbone interact. energy: -0.343 local terms energy: -276.212358 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -83.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -870.619509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.619509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.619509 (E_RNA) where: Base-Base interactions energy: -602.263 where: short stacking energy: -252.499 Base-Backbone interact. energy: 0.111 local terms energy: -268.467780 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -825.539191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.539191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.539191 (E_RNA) where: Base-Base interactions energy: -573.073 where: short stacking energy: -239.022 Base-Backbone interact. energy: 1.556 local terms energy: -254.021875 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -821.487158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.487158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.487158 (E_RNA) where: Base-Base interactions energy: -590.785 where: short stacking energy: -255.019 Base-Backbone interact. energy: -0.111 local terms energy: -230.591011 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -42.016 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -784.267505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.267505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.267505 (E_RNA) where: Base-Base interactions energy: -543.521 where: short stacking energy: -230.927 Base-Backbone interact. energy: -0.286 local terms energy: -240.461173 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -753.082095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.082095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.082095 (E_RNA) where: Base-Base interactions energy: -527.763 where: short stacking energy: -223.336 Base-Backbone interact. energy: -1.859 local terms energy: -223.460463 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -635.668659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.668659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.668659 (E_RNA) where: Base-Base interactions energy: -431.881 where: short stacking energy: -192.641 Base-Backbone interact. energy: -0.041 local terms energy: -203.746546 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -576.654243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654243 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -175.468 Base-Backbone interact. energy: -2.005 local terms energy: -187.636506 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -225.810177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.810177 (E_RNA) where: Base-Base interactions energy: -87.566 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.677 local terms energy: -137.567568 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: 3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -195.182854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.182854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.182854 (E_RNA) where: Base-Base interactions energy: -68.926 where: short stacking energy: -56.409 Base-Backbone interact. energy: 0.003 local terms energy: -126.260286 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: 6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -895.779220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.779220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.779220 (E_RNA) where: Base-Base interactions energy: -619.746 where: short stacking energy: -271.249 Base-Backbone interact. energy: 0.762 local terms energy: -276.795498 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -81.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -857.049054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.049054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.049054 (E_RNA) where: Base-Base interactions energy: -603.187 where: short stacking energy: -254.128 Base-Backbone interact. energy: -0.256 local terms energy: -253.605913 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -77.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -834.160686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.160686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.160686 (E_RNA) where: Base-Base interactions energy: -583.916 where: short stacking energy: -243.703 Base-Backbone interact. energy: -1.742 local terms energy: -248.502651 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -811.782269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.782269 (E_RNA) where: Base-Base interactions energy: -548.180 where: short stacking energy: -233.619 Base-Backbone interact. energy: -0.064 local terms energy: -263.537818 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -76.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -780.867048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.867048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.867048 (E_RNA) where: Base-Base interactions energy: -547.664 where: short stacking energy: -231.221 Base-Backbone interact. energy: 2.447 local terms energy: -235.650309 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -776.915346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.915346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.915346 (E_RNA) where: Base-Base interactions energy: -534.165 where: short stacking energy: -221.506 Base-Backbone interact. energy: -1.222 local terms energy: -241.528657 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -628.649616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.649616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.649616 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -188.555 Base-Backbone interact. energy: 0.080 local terms energy: -200.779501 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -583.263618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263618 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -160.675 Base-Backbone interact. energy: 0.234 local terms energy: -205.867131 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -219.343685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.343685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.343685 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -68.975 Base-Backbone interact. energy: 1.642 local terms energy: -132.527383 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -196.735227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.735227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.735227 (E_RNA) where: Base-Base interactions energy: -59.931 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.758 local terms energy: -136.045758 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: 6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -901.151260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.151260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.151260 (E_RNA) where: Base-Base interactions energy: -625.599 where: short stacking energy: -270.750 Base-Backbone interact. energy: -2.713 local terms energy: -272.839158 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -867.942349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.942349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.942349 (E_RNA) where: Base-Base interactions energy: -608.113 where: short stacking energy: -262.382 Base-Backbone interact. energy: -0.775 local terms energy: -259.054821 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -81.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -850.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.093523 (E_RNA) where: Base-Base interactions energy: -588.321 where: short stacking energy: -255.631 Base-Backbone interact. energy: -0.535 local terms energy: -261.236906 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -806.710284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.710284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.710284 (E_RNA) where: Base-Base interactions energy: -564.976 where: short stacking energy: -243.732 Base-Backbone interact. energy: -2.386 local terms energy: -239.347911 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -76.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -791.027224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.027224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.027224 (E_RNA) where: Base-Base interactions energy: -547.814 where: short stacking energy: -235.029 Base-Backbone interact. energy: -0.828 local terms energy: -242.384310 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -766.026725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.026725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.026725 (E_RNA) where: Base-Base interactions energy: -519.892 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.308 local terms energy: -245.827402 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -564.191683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191683 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.405 local terms energy: -196.190828 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -581.364509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364509 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -172.391 Base-Backbone interact. energy: 1.862 local terms energy: -178.361706 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -208.388326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.388326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.388326 (E_RNA) where: Base-Base interactions energy: -68.686 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.194 local terms energy: -139.508434 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -212.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.430362 (E_RNA) where: Base-Base interactions energy: -83.563 where: short stacking energy: -80.817 Base-Backbone interact. energy: -0.653 local terms energy: -128.213812 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -894.510660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.510660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.510660 (E_RNA) where: Base-Base interactions energy: -631.979 where: short stacking energy: -270.649 Base-Backbone interact. energy: -0.429 local terms energy: -262.102069 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -879.784128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.784128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.784128 (E_RNA) where: Base-Base interactions energy: -611.960 where: short stacking energy: -259.263 Base-Backbone interact. energy: 1.299 local terms energy: -269.122568 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -844.427577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.427577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.427577 (E_RNA) where: Base-Base interactions energy: -585.442 where: short stacking energy: -253.886 Base-Backbone interact. energy: -0.445 local terms energy: -258.540683 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -76.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -799.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.659267 (E_RNA) where: Base-Base interactions energy: -558.766 where: short stacking energy: -233.341 Base-Backbone interact. energy: -0.407 local terms energy: -240.486176 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -787.769007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.769007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.769007 (E_RNA) where: Base-Base interactions energy: -559.738 where: short stacking energy: -230.139 Base-Backbone interact. energy: 1.054 local terms energy: -229.084666 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -748.754172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.754172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.754172 (E_RNA) where: Base-Base interactions energy: -516.371 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.646 local terms energy: -231.737874 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -616.152533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.152533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.152533 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -195.552 Base-Backbone interact. energy: 0.473 local terms energy: -197.434863 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -541.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.421256 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.083 local terms energy: -171.521749 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -226.906082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.906082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.906082 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -50.174 Base-Backbone interact. energy: 0.695 local terms energy: -140.457490 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: 11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -199.576160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.576160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.576160 (E_RNA) where: Base-Base interactions energy: -65.232 where: short stacking energy: -64.094 Base-Backbone interact. energy: -1.080 local terms energy: -133.264078 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -900.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.674169 (E_RNA) where: Base-Base interactions energy: -623.783 where: short stacking energy: -276.293 Base-Backbone interact. energy: -1.417 local terms energy: -275.474141 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -888.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.339932 (E_RNA) where: Base-Base interactions energy: -615.042 where: short stacking energy: -270.078 Base-Backbone interact. energy: -0.138 local terms energy: -273.159700 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -837.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.728687 (E_RNA) where: Base-Base interactions energy: -572.914 where: short stacking energy: -257.694 Base-Backbone interact. energy: -1.429 local terms energy: -263.385404 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -836.111760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.111760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.111760 (E_RNA) where: Base-Base interactions energy: -578.192 where: short stacking energy: -246.064 Base-Backbone interact. energy: -1.733 local terms energy: -256.186310 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -78.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -783.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.247753 (E_RNA) where: Base-Base interactions energy: -551.595 where: short stacking energy: -232.049 Base-Backbone interact. energy: -0.905 local terms energy: -230.748385 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -76.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -763.034039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.034039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.034039 (E_RNA) where: Base-Base interactions energy: -528.582 where: short stacking energy: -212.548 Base-Backbone interact. energy: -2.043 local terms energy: -232.408964 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -594.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171012 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -179.167 Base-Backbone interact. energy: -0.682 local terms energy: -192.002487 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -589.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523842 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.288 local terms energy: -199.436283 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -221.799273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.799273 (E_RNA) where: Base-Base interactions energy: -70.640 where: short stacking energy: -58.685 Base-Backbone interact. energy: 1.809 local terms energy: -152.967991 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -213.186694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.186694 (E_RNA) where: Base-Base interactions energy: -83.295 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.561 local terms energy: -129.330987 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -897.922879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.922879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.922879 (E_RNA) where: Base-Base interactions energy: -620.039 where: short stacking energy: -261.683 Base-Backbone interact. energy: -1.484 local terms energy: -276.399496 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -877.822285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.822285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.822285 (E_RNA) where: Base-Base interactions energy: -609.631 where: short stacking energy: -257.213 Base-Backbone interact. energy: -0.384 local terms energy: -267.806991 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -856.387164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.387164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.387164 (E_RNA) where: Base-Base interactions energy: -596.903 where: short stacking energy: -263.702 Base-Backbone interact. energy: 0.199 local terms energy: -259.683073 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -86.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -820.872735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.872735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.872735 (E_RNA) where: Base-Base interactions energy: -572.325 where: short stacking energy: -241.288 Base-Backbone interact. energy: -0.692 local terms energy: -247.855427 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -801.109546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.109546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.109546 (E_RNA) where: Base-Base interactions energy: -553.255 where: short stacking energy: -233.064 Base-Backbone interact. energy: -2.101 local terms energy: -245.753341 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -729.518232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.518232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.518232 (E_RNA) where: Base-Base interactions energy: -504.661 where: short stacking energy: -203.517 Base-Backbone interact. energy: -0.541 local terms energy: -224.315744 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -632.695556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.695556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.695556 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -180.753 Base-Backbone interact. energy: 0.321 local terms energy: -204.360111 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -582.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472323 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.461 local terms energy: -192.025874 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -205.762528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.762528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.762528 (E_RNA) where: Base-Base interactions energy: -79.664 where: short stacking energy: -72.346 Base-Backbone interact. energy: -0.206 local terms energy: -125.893231 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: 4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -197.679935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.679935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.679935 (E_RNA) where: Base-Base interactions energy: -49.540 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.509 local terms energy: -147.630972 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -896.615875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.615875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.615875 (E_RNA) where: Base-Base interactions energy: -621.258 where: short stacking energy: -271.787 Base-Backbone interact. energy: -0.635 local terms energy: -274.722551 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -878.256778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.256778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.256778 (E_RNA) where: Base-Base interactions energy: -611.738 where: short stacking energy: -253.560 Base-Backbone interact. energy: -1.535 local terms energy: -264.983297 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -80.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -836.451884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.451884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.451884 (E_RNA) where: Base-Base interactions energy: -584.111 where: short stacking energy: -249.993 Base-Backbone interact. energy: -1.691 local terms energy: -250.650253 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -38.464 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -76.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -812.547278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.547278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.547278 (E_RNA) where: Base-Base interactions energy: -564.739 where: short stacking energy: -237.095 Base-Backbone interact. energy: -1.322 local terms energy: -246.485909 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -771.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.250706 (E_RNA) where: Base-Base interactions energy: -532.028 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.375 local terms energy: -238.847507 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -736.067202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.067202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.067202 (E_RNA) where: Base-Base interactions energy: -495.676 where: short stacking energy: -216.114 Base-Backbone interact. energy: -1.488 local terms energy: -238.903184 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -654.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.066229 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -184.362 Base-Backbone interact. energy: -1.831 local terms energy: -219.286288 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -597.289429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289429 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.747 local terms energy: -206.814055 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -211.018858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.018858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.018858 (E_RNA) where: Base-Base interactions energy: -76.369 where: short stacking energy: -71.597 Base-Backbone interact. energy: 0.302 local terms energy: -134.951744 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -192.530746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.530746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.530746 (E_RNA) where: Base-Base interactions energy: -68.793 where: short stacking energy: -64.033 Base-Backbone interact. energy: 0.259 local terms energy: -123.997258 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -889.899240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.899240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.899240 (E_RNA) where: Base-Base interactions energy: -627.199 where: short stacking energy: -266.207 Base-Backbone interact. energy: -1.040 local terms energy: -261.660826 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -81.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -872.502942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.502942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.502942 (E_RNA) where: Base-Base interactions energy: -597.242 where: short stacking energy: -268.702 Base-Backbone interact. energy: 0.244 local terms energy: -275.504893 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -828.398880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.398880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.398880 (E_RNA) where: Base-Base interactions energy: -563.270 where: short stacking energy: -253.132 Base-Backbone interact. energy: -2.006 local terms energy: -263.123677 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -807.380542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.380542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.380542 (E_RNA) where: Base-Base interactions energy: -566.874 where: short stacking energy: -241.195 Base-Backbone interact. energy: 3.476 local terms energy: -243.982619 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -728.972067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.972067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.972067 (E_RNA) where: Base-Base interactions energy: -501.175 where: short stacking energy: -226.139 Base-Backbone interact. energy: -0.661 local terms energy: -227.136527 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -733.548206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.548206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.548206 (E_RNA) where: Base-Base interactions energy: -495.341 where: short stacking energy: -207.670 Base-Backbone interact. energy: 0.590 local terms energy: -238.796537 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -657.240086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.240086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.240086 (E_RNA) where: Base-Base interactions energy: -448.852 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.127 local terms energy: -208.260787 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -585.710611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.710611 (E_RNA) where: Base-Base interactions energy: -385.894 where: short stacking energy: -155.648 Base-Backbone interact. energy: -1.283 local terms energy: -198.533520 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -224.046556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.046556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.046556 (E_RNA) where: Base-Base interactions energy: -82.194 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.622 local terms energy: -141.230569 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -203.069420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.069420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069420 (E_RNA) where: Base-Base interactions energy: -85.646 where: short stacking energy: -77.731 Base-Backbone interact. energy: -1.099 local terms energy: -116.323690 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -897.459470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.459470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.459470 (E_RNA) where: Base-Base interactions energy: -624.341 where: short stacking energy: -277.511 Base-Backbone interact. energy: -1.280 local terms energy: -271.838519 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -874.993066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.993066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.993066 (E_RNA) where: Base-Base interactions energy: -604.277 where: short stacking energy: -263.293 Base-Backbone interact. energy: -0.410 local terms energy: -270.306145 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -815.661692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.661692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.661692 (E_RNA) where: Base-Base interactions energy: -559.215 where: short stacking energy: -239.858 Base-Backbone interact. energy: -1.355 local terms energy: -255.091873 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -802.940777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.940777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.940777 (E_RNA) where: Base-Base interactions energy: -561.868 where: short stacking energy: -243.629 Base-Backbone interact. energy: -1.379 local terms energy: -239.693331 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -721.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.977741 (E_RNA) where: Base-Base interactions energy: -493.956 where: short stacking energy: -207.324 Base-Backbone interact. energy: -1.408 local terms energy: -226.613400 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -746.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.821562 (E_RNA) where: Base-Base interactions energy: -520.642 where: short stacking energy: -218.785 Base-Backbone interact. energy: -0.333 local terms energy: -225.847028 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -691.336949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.336949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.336949 (E_RNA) where: Base-Base interactions energy: -480.889 where: short stacking energy: -207.289 Base-Backbone interact. energy: -3.049 local terms energy: -207.398220 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -587.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087904 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -176.512 Base-Backbone interact. energy: 2.446 local terms energy: -192.430333 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -213.949092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.949092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.949092 (E_RNA) where: Base-Base interactions energy: -85.022 where: short stacking energy: -63.707 Base-Backbone interact. energy: 1.139 local terms energy: -130.066174 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -193.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.410283 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -63.609 Base-Backbone interact. energy: 0.765 local terms energy: -128.258392 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -897.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.052991 (E_RNA) where: Base-Base interactions energy: -621.912 where: short stacking energy: -267.839 Base-Backbone interact. energy: -0.814 local terms energy: -274.327021 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -867.269897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.269897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.269897 (E_RNA) where: Base-Base interactions energy: -609.116 where: short stacking energy: -263.996 Base-Backbone interact. energy: -2.955 local terms energy: -255.199196 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -832.766442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.766442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.766442 (E_RNA) where: Base-Base interactions energy: -585.207 where: short stacking energy: -249.992 Base-Backbone interact. energy: -0.552 local terms energy: -247.007494 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -35.573 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -815.405472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.405472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.405472 (E_RNA) where: Base-Base interactions energy: -575.821 where: short stacking energy: -246.425 Base-Backbone interact. energy: -0.793 local terms energy: -238.791201 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -754.905796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.905796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.905796 (E_RNA) where: Base-Base interactions energy: -528.671 where: short stacking energy: -226.901 Base-Backbone interact. energy: -0.329 local terms energy: -225.905880 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -69.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -721.566553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.566553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.566553 (E_RNA) where: Base-Base interactions energy: -495.580 where: short stacking energy: -203.783 Base-Backbone interact. energy: -1.097 local terms energy: -224.890025 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -680.362912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.362912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.362912 (E_RNA) where: Base-Base interactions energy: -484.867 where: short stacking energy: -201.028 Base-Backbone interact. energy: -0.469 local terms energy: -195.026768 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -615.571580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.571580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.571580 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -162.185 Base-Backbone interact. energy: -1.062 local terms energy: -207.525151 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -203.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475139 (E_RNA) where: Base-Base interactions energy: -90.752 where: short stacking energy: -72.881 Base-Backbone interact. energy: 0.179 local terms energy: -112.902242 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: 8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -195.004989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.004989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.004989 (E_RNA) where: Base-Base interactions energy: -58.171 where: short stacking energy: -57.206 Base-Backbone interact. energy: -0.705 local terms energy: -136.129632 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -895.819520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.819520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.819520 (E_RNA) where: Base-Base interactions energy: -617.888 where: short stacking energy: -269.903 Base-Backbone interact. energy: -0.102 local terms energy: -277.828801 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -82.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -871.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.099831 (E_RNA) where: Base-Base interactions energy: -608.449 where: short stacking energy: -267.650 Base-Backbone interact. energy: -1.089 local terms energy: -261.562605 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -827.127703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.127703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.127703 (E_RNA) where: Base-Base interactions energy: -562.022 where: short stacking energy: -240.413 Base-Backbone interact. energy: -0.534 local terms energy: -264.571786 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -814.853906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.853906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.853906 (E_RNA) where: Base-Base interactions energy: -575.423 where: short stacking energy: -245.089 Base-Backbone interact. energy: -1.448 local terms energy: -237.983256 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -71.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -752.086286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.086286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.086286 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -212.896 Base-Backbone interact. energy: -2.611 local terms energy: -222.725878 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -687.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.521820 (E_RNA) where: Base-Base interactions energy: -475.124 where: short stacking energy: -217.913 Base-Backbone interact. energy: -1.475 local terms energy: -210.922220 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -729.810101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.810101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.810101 (E_RNA) where: Base-Base interactions energy: -511.944 where: short stacking energy: -231.269 Base-Backbone interact. energy: 1.527 local terms energy: -219.393809 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -628.347647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.347647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.347647 (E_RNA) where: Base-Base interactions energy: -423.685 where: short stacking energy: -189.838 Base-Backbone interact. energy: -0.647 local terms energy: -204.015580 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -54.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -238.670657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.670657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670657 (E_RNA) where: Base-Base interactions energy: -94.769 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.859 local terms energy: -143.042061 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -232.538924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.538924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.538924 (E_RNA) where: Base-Base interactions energy: -98.710 where: short stacking energy: -51.850 Base-Backbone interact. energy: -0.869 local terms energy: -132.959817 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: 16.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -877.062926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.062926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.062926 (E_RNA) where: Base-Base interactions energy: -614.049 where: short stacking energy: -271.495 Base-Backbone interact. energy: -0.275 local terms energy: -262.738360 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -887.162950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.162950 (E_RNA) where: Base-Base interactions energy: -620.074 where: short stacking energy: -275.346 Base-Backbone interact. energy: -0.667 local terms energy: -266.421111 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -82.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -824.233968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.233968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.233968 (E_RNA) where: Base-Base interactions energy: -566.126 where: short stacking energy: -237.765 Base-Backbone interact. energy: -0.548 local terms energy: -257.560837 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -74.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -815.604936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.604936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.604936 (E_RNA) where: Base-Base interactions energy: -583.197 where: short stacking energy: -244.096 Base-Backbone interact. energy: -3.538 local terms energy: -228.870492 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -761.056892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.056892 (E_RNA) where: Base-Base interactions energy: -521.587 where: short stacking energy: -210.374 Base-Backbone interact. energy: -1.629 local terms energy: -237.841369 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -66.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -662.761437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.761437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.761437 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.013 local terms energy: -223.849396 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -687.075263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.075263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.075263 (E_RNA) where: Base-Base interactions energy: -459.813 where: short stacking energy: -187.010 Base-Backbone interact. energy: -0.425 local terms energy: -226.837305 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -631.591730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.591730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.591730 (E_RNA) where: Base-Base interactions energy: -441.093 where: short stacking energy: -190.831 Base-Backbone interact. energy: -3.143 local terms energy: -187.355903 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -203.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.588289 (E_RNA) where: Base-Base interactions energy: -71.126 where: short stacking energy: -68.556 Base-Backbone interact. energy: 2.118 local terms energy: -134.580892 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: 2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -240.696811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.696811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.696811 (E_RNA) where: Base-Base interactions energy: -103.758 where: short stacking energy: -68.179 Base-Backbone interact. energy: 3.684 local terms energy: -140.621965 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.567 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -895.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.450431 (E_RNA) where: Base-Base interactions energy: -626.411 where: short stacking energy: -268.686 Base-Backbone interact. energy: -2.166 local terms energy: -266.873092 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -891.539333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.539333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.539333 (E_RNA) where: Base-Base interactions energy: -615.925 where: short stacking energy: -267.915 Base-Backbone interact. energy: -0.105 local terms energy: -275.509260 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -88.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -820.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.535484 (E_RNA) where: Base-Base interactions energy: -571.476 where: short stacking energy: -240.930 Base-Backbone interact. energy: -0.899 local terms energy: -248.160748 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -822.332434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.332434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.332434 (E_RNA) where: Base-Base interactions energy: -575.047 where: short stacking energy: -239.078 Base-Backbone interact. energy: -1.567 local terms energy: -245.718157 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -770.309656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.309656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.309656 (E_RNA) where: Base-Base interactions energy: -547.127 where: short stacking energy: -218.900 Base-Backbone interact. energy: -1.277 local terms energy: -221.905487 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -681.824202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.824202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.824202 (E_RNA) where: Base-Base interactions energy: -471.913 where: short stacking energy: -205.013 Base-Backbone interact. energy: -0.816 local terms energy: -209.094526 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -58.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -649.253664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.253664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.253664 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -190.959 Base-Backbone interact. energy: -0.848 local terms energy: -221.747287 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -622.444604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.444604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.444604 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -175.772 Base-Backbone interact. energy: 0.614 local terms energy: -209.782178 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -55.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -227.190387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.190387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.190387 (E_RNA) where: Base-Base interactions energy: -70.398 where: short stacking energy: -70.088 Base-Backbone interact. energy: 1.751 local terms energy: -158.544224 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -301.412590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.412590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.412590 (E_RNA) where: Base-Base interactions energy: -154.096 where: short stacking energy: -72.090 Base-Backbone interact. energy: -1.039 local terms energy: -146.278016 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -910.441729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.441729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.441729 (E_RNA) where: Base-Base interactions energy: -634.741 where: short stacking energy: -277.423 Base-Backbone interact. energy: -0.318 local terms energy: -275.382805 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -85.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -850.370064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.370064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.370064 (E_RNA) where: Base-Base interactions energy: -601.650 where: short stacking energy: -252.148 Base-Backbone interact. energy: 0.098 local terms energy: -248.817531 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -818.423942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.423942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.423942 (E_RNA) where: Base-Base interactions energy: -574.606 where: short stacking energy: -248.717 Base-Backbone interact. energy: -1.973 local terms energy: -241.845144 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -70.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -813.568454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.568454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.568454 (E_RNA) where: Base-Base interactions energy: -557.974 where: short stacking energy: -227.912 Base-Backbone interact. energy: -0.446 local terms energy: -255.148850 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -757.943097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.943097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.943097 (E_RNA) where: Base-Base interactions energy: -525.043 where: short stacking energy: -228.032 Base-Backbone interact. energy: -0.151 local terms energy: -232.749073 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -718.553143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.553143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.553143 (E_RNA) where: Base-Base interactions energy: -480.024 where: short stacking energy: -213.393 Base-Backbone interact. energy: -1.369 local terms energy: -237.160355 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -677.231086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.231086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.231086 (E_RNA) where: Base-Base interactions energy: -454.434 where: short stacking energy: -193.865 Base-Backbone interact. energy: -0.983 local terms energy: -221.813874 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -59.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -632.480082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.480082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.480082 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -188.028 Base-Backbone interact. energy: 1.697 local terms energy: -203.786381 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -355.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.079725 (E_RNA) where: Base-Base interactions energy: -209.438 where: short stacking energy: -96.079 Base-Backbone interact. energy: 1.668 local terms energy: -147.309545 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -200.503996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.503996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.503996 (E_RNA) where: Base-Base interactions energy: -65.224 where: short stacking energy: -60.210 Base-Backbone interact. energy: -0.876 local terms energy: -134.403680 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: 8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -910.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.513690 (E_RNA) where: Base-Base interactions energy: -634.251 where: short stacking energy: -273.875 Base-Backbone interact. energy: -1.598 local terms energy: -274.665084 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -85.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -864.205285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.205285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.205285 (E_RNA) where: Base-Base interactions energy: -596.566 where: short stacking energy: -259.476 Base-Backbone interact. energy: 1.017 local terms energy: -268.655824 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -827.509966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.509966 (E_RNA) where: Base-Base interactions energy: -579.755 where: short stacking energy: -241.711 Base-Backbone interact. energy: -2.597 local terms energy: -245.157241 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -810.890576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.890576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.890576 (E_RNA) where: Base-Base interactions energy: -572.867 where: short stacking energy: -241.600 Base-Backbone interact. energy: -0.232 local terms energy: -237.791453 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -769.671706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.671706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.671706 (E_RNA) where: Base-Base interactions energy: -520.202 where: short stacking energy: -224.183 Base-Backbone interact. energy: -2.022 local terms energy: -247.448497 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -69.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -690.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.806054 (E_RNA) where: Base-Base interactions energy: -481.933 where: short stacking energy: -204.955 Base-Backbone interact. energy: 0.709 local terms energy: -209.582155 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -705.770660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.770660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.770660 (E_RNA) where: Base-Base interactions energy: -480.501 where: short stacking energy: -206.426 Base-Backbone interact. energy: -1.175 local terms energy: -224.094424 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -624.806254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.806254 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.492 local terms energy: -214.821614 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -375.908354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.908354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.908354 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -115.413 Base-Backbone interact. energy: 0.115 local terms energy: -154.827483 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -215.580335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.580335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.580335 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -75.797 Base-Backbone interact. energy: -0.093 local terms energy: -138.548944 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -902.952208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.952208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.952208 (E_RNA) where: Base-Base interactions energy: -625.921 where: short stacking energy: -270.514 Base-Backbone interact. energy: -0.680 local terms energy: -276.351319 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -856.020101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.020101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.020101 (E_RNA) where: Base-Base interactions energy: -591.517 where: short stacking energy: -250.822 Base-Backbone interact. energy: -0.749 local terms energy: -263.753812 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -76.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -838.968629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.968629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.968629 (E_RNA) where: Base-Base interactions energy: -576.879 where: short stacking energy: -255.585 Base-Backbone interact. energy: -1.483 local terms energy: -260.606766 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -74.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -799.478226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.478226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.478226 (E_RNA) where: Base-Base interactions energy: -565.883 where: short stacking energy: -229.738 Base-Backbone interact. energy: 0.166 local terms energy: -233.761835 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -764.464515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.464515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.464515 (E_RNA) where: Base-Base interactions energy: -537.252 where: short stacking energy: -217.642 Base-Backbone interact. energy: -0.943 local terms energy: -226.270239 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -674.142753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.142753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.142753 (E_RNA) where: Base-Base interactions energy: -462.414 where: short stacking energy: -204.423 Base-Backbone interact. energy: -0.746 local terms energy: -210.982947 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -692.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.346874 (E_RNA) where: Base-Base interactions energy: -472.090 where: short stacking energy: -198.177 Base-Backbone interact. energy: -1.778 local terms energy: -218.478865 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -586.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459212 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -175.818 Base-Backbone interact. energy: 1.686 local terms energy: -196.965030 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -367.931478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931478 (E_RNA) where: Base-Base interactions energy: -210.888 where: short stacking energy: -102.360 Base-Backbone interact. energy: -0.670 local terms energy: -156.373365 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -215.337171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.337171 (E_RNA) where: Base-Base interactions energy: -72.444 where: short stacking energy: -66.085 Base-Backbone interact. energy: 0.443 local terms energy: -143.336985 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -900.275665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.275665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.275665 (E_RNA) where: Base-Base interactions energy: -615.085 where: short stacking energy: -268.651 Base-Backbone interact. energy: -0.561 local terms energy: -284.629588 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -56.378 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -83.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -864.760597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.760597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.760597 (E_RNA) where: Base-Base interactions energy: -597.862 where: short stacking energy: -251.561 Base-Backbone interact. energy: -2.620 local terms energy: -264.278764 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -76.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -841.941523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.941523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.941523 (E_RNA) where: Base-Base interactions energy: -585.784 where: short stacking energy: -253.496 Base-Backbone interact. energy: -0.025 local terms energy: -256.132273 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -75.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -797.114799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.114799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.114799 (E_RNA) where: Base-Base interactions energy: -555.245 where: short stacking energy: -228.159 Base-Backbone interact. energy: -1.521 local terms energy: -240.349214 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -758.982813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.982813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.982813 (E_RNA) where: Base-Base interactions energy: -529.720 where: short stacking energy: -214.690 Base-Backbone interact. energy: -1.853 local terms energy: -227.409769 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -736.466448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.466448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.466448 (E_RNA) where: Base-Base interactions energy: -508.219 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.551 local terms energy: -227.696426 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -59.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -692.133507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.133507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.133507 (E_RNA) where: Base-Base interactions energy: -489.445 where: short stacking energy: -204.159 Base-Backbone interact. energy: -0.634 local terms energy: -202.054763 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -607.264633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.264633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.264633 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.718 local terms energy: -193.941376 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -387.981267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.981267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.981267 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -115.161 Base-Backbone interact. energy: -1.705 local terms energy: -161.866057 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -203.462200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.462200 (E_RNA) where: Base-Base interactions energy: -78.732 where: short stacking energy: -62.955 Base-Backbone interact. energy: 1.304 local terms energy: -126.033612 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -895.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.317004 (E_RNA) where: Base-Base interactions energy: -623.572 where: short stacking energy: -267.383 Base-Backbone interact. energy: -1.245 local terms energy: -270.500050 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -858.754136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.754136 (E_RNA) where: Base-Base interactions energy: -591.177 where: short stacking energy: -252.564 Base-Backbone interact. energy: 0.052 local terms energy: -267.629246 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -824.868765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.868765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.868765 (E_RNA) where: Base-Base interactions energy: -565.727 where: short stacking energy: -248.635 Base-Backbone interact. energy: -0.561 local terms energy: -258.580559 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -808.606472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.606472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.606472 (E_RNA) where: Base-Base interactions energy: -566.755 where: short stacking energy: -245.240 Base-Backbone interact. energy: 0.321 local terms energy: -242.172974 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -779.951018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.951018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.951018 (E_RNA) where: Base-Base interactions energy: -544.838 where: short stacking energy: -235.720 Base-Backbone interact. energy: -0.809 local terms energy: -234.303728 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -738.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.671679 (E_RNA) where: Base-Base interactions energy: -498.516 where: short stacking energy: -212.619 Base-Backbone interact. energy: -1.696 local terms energy: -238.459388 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -707.537501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537501 (E_RNA) where: Base-Base interactions energy: -481.686 where: short stacking energy: -211.886 Base-Backbone interact. energy: 0.501 local terms energy: -226.351587 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -597.966966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966966 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -186.254 Base-Backbone interact. energy: -0.041 local terms energy: -200.814750 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -380.330157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.330157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.330157 (E_RNA) where: Base-Base interactions energy: -221.615 where: short stacking energy: -117.322 Base-Backbone interact. energy: 0.486 local terms energy: -159.201681 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -208.762618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.762618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.762618 (E_RNA) where: Base-Base interactions energy: -87.140 where: short stacking energy: -76.492 Base-Backbone interact. energy: 3.933 local terms energy: -125.555291 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -888.305320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.305320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.305320 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -272.984 Base-Backbone interact. energy: -0.429 local terms energy: -266.984611 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -80.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -846.639240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.639240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.639240 (E_RNA) where: Base-Base interactions energy: -581.406 where: short stacking energy: -247.074 Base-Backbone interact. energy: -0.636 local terms energy: -264.597306 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -72.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -825.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.569575 (E_RNA) where: Base-Base interactions energy: -576.782 where: short stacking energy: -233.656 Base-Backbone interact. energy: -0.335 local terms energy: -248.452131 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -74.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -812.723886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.723886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.723886 (E_RNA) where: Base-Base interactions energy: -560.355 where: short stacking energy: -251.578 Base-Backbone interact. energy: -0.248 local terms energy: -252.120223 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -79.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -741.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.643527 (E_RNA) where: Base-Base interactions energy: -524.285 where: short stacking energy: -213.851 Base-Backbone interact. energy: -2.755 local terms energy: -214.602812 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -722.600621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.600621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.600621 (E_RNA) where: Base-Base interactions energy: -500.365 where: short stacking energy: -214.357 Base-Backbone interact. energy: -0.613 local terms energy: -221.622786 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -702.172764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.172764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.172764 (E_RNA) where: Base-Base interactions energy: -483.799 where: short stacking energy: -195.628 Base-Backbone interact. energy: -0.207 local terms energy: -218.166188 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -549.173096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173096 (E_RNA) where: Base-Base interactions energy: -365.464 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.477 local terms energy: -183.232325 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -326.731417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.731417 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -73.907 Base-Backbone interact. energy: -1.071 local terms energy: -158.495521 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -207.741272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741272 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.638 local terms energy: -134.626697 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 40010862 moves confirmed later: 44818047 all moves confirmed: 84828909 percent of confirmed moves: 10.603614 current total energy: -879.598097 recalc. total energy: -879.598097 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 33033547 moves confirmed later: 35761085 all moves confirmed: 68794632 percent of confirmed moves: 8.599329 current total energy: -788.348650 recalc. total energy: -788.348650 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 36177331 moves confirmed later: 39791677 all moves confirmed: 75969008 percent of confirmed moves: 9.496126 current total energy: -789.276256 recalc. total energy: -789.276256 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 54480751 moves confirmed later: 63683242 all moves confirmed: 118163993 percent of confirmed moves: 14.770499 current total energy: -748.020416 recalc. total energy: -748.020416 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 41210271 moves confirmed later: 46602281 all moves confirmed: 87812552 percent of confirmed moves: 10.976569 current total energy: -680.598480 recalc. total energy: -680.598480 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 46247126 moves confirmed later: 53244496 all moves confirmed: 99491622 percent of confirmed moves: 12.436453 current total energy: -667.974506 recalc. total energy: -667.974506 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 44452238 moves confirmed later: 50758513 all moves confirmed: 95210751 percent of confirmed moves: 11.901344 current total energy: -562.924483 recalc. total energy: -562.924483 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 47081277 moves confirmed later: 54535028 all moves confirmed: 101616305 percent of confirmed moves: 12.702038 current total energy: -427.522646 recalc. total energy: -427.522646 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 67726302 moves confirmed later: 80578570 all moves confirmed: 148304872 percent of confirmed moves: 18.538109 current total energy: -247.740813 recalc. total energy: -247.740813 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 88544835 moves confirmed later: 108111190 all moves confirmed: 196656025 percent of confirmed moves: 24.582003 current total energy: -138.797000 recalc. total energy: -138.797000 out arg RESULTS//1/test_T1-c2f00357_01 Time of doing 8000000 iterations: 10459.298 seconds